(3S)-3-amino-4-(6-hydroxy-1H-indol-3-yl)butan-2-one;tert-butyl 3-formyl-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole-3-carbaldehyde

C113H114N8O22 — CID 163440560

IUPAC(3S)-3-amino-4-(6-hydroxy-1H-indol-3-yl)butan-2-one;tert-butyl 3-formyl-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole-3-carbaldehyde
SMILESCC(=O)[C@@H](N)Cc1c[nH]c2cc(O)ccc12.CC(C)(C)OC(=O)n1cc(C=O)c2ccc(OCc3ccccc3)cc21.COC(=O)/C(=C/c1cn(C(=O)OC(C)(C)C)c2cc(OCc3ccccc3)ccc12)NC(=O)OCc1ccccc1.COC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2cc(OCc3ccccc3)ccc12)NC(=O)OCc1ccccc1.O=Cc1c[nH]c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C32H34N2O7.C32H32N2O7.C21H21NO4.C16H13NO2.C12H14N2O2/c2*1-32(2,3)41-31(37)34-19-24(26-16-15-25(18-28(26)34)39-20-22-11-7-5-8-12-22)17-27(29(35)38-4)33-30(36)40-21-23-13-9-6-10-14-23;1-21(2,3)26-20(24)22-12-16(13-23)18-10-9-17(11-19(18)22)25-14-15-7-5-4-6-8-15;18-10-13-9-17-16-8-14(6-7-15(13)16)19-11-12-4-2-1-3-5-12;1-7(15)11(13)4-8-6-14-12-5-9(16)2-3-10(8)12/h5-16,18-19,27H,17,20-21H2,1-4H3,(H,33,36);5-19H,20-21H2,1-4H3,(H,33,36);4-13H,14H2,1-3H3;1-10,17H,11H2;2-3,5-6,11,14,16H,4,13H2,1H3/b;27-17-;;;/t27-;;;;11-/m0...0/s1
InChIKeyAYEFMPFHEGXLJO-UMXMMNEPSA-N
MW1936.19 g/mol
LogP22.17
Rot. Bonds28

About (3S)-3-amino-4-(6-hydroxy-1H-indol-3-yl)butan-2-one;tert-butyl 3-formyl-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole-3-carbaldehyde

(3S)-3-amino-4-(6-hydroxy-1H-indol-3-yl)butan-2-one;tert-butyl 3-formyl-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole-3-carbaldehyde (PubChem CID 163440560) has the molecular formula C113H114N8O22 and a molecular weight of 1936.19 g/mol. Its IUPAC name is (3S)-3-amino-4-(6-hydroxy-1H-indol-3-yl)butan-2-one;tert-butyl 3-formyl-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name(3S)-3-amino-4-(6-hydroxy-1H-indol-3-yl)butan-2-one;tert-butyl 3-formyl-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole-3-carbaldehyde
PubChem CID163440560
Molecular FormulaC113H114N8O22
Molecular Weight1936.19 g/mol
Exact Mass1934.80
IUPAC Name(3S)-3-amino-4-(6-hydroxy-1H-indol-3-yl)butan-2-one;tert-butyl 3-formyl-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole-3-carbaldehyde
SMILESCC(=O)[C@@H](N)Cc1c[nH]c2cc(O)ccc12.CC(C)(C)OC(=O)n1cc(C=O)c2ccc(OCc3ccccc3)cc21.COC(=O)/C(=C/c1cn(C(=O)OC(C)(C)C)c2cc(OCc3ccccc3)ccc12)NC(=O)OCc1ccccc1.COC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2cc(OCc3ccccc3)ccc12)NC(=O)OCc1ccccc1.O=Cc1c[nH]c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C32H34N2O7.C32H32N2O7.C21H21NO4.C16H13NO2.C12H14N2O2/c2*1-32(2,3)41-31(37)34-19-24(26-16-15-25(18-28(26)34)39-20-22-11-7-5-8-12-22)17-27(29(35)38-4)33-30(36)40-21-23-13-9-6-10-14-23;1-21(2,3)26-20(24)22-12-16(13-23)18-10-9-17(11-19(18)22)25-14-15-7-5-4-6-8-15;18-10-13-9-17-16-8-14(6-7-15(13)16)19-11-12-4-2-1-3-5-12;1-7(15)11(13)4-8-6-14-12-5-9(16)2-3-10(8)12/h5-16,18-19,27H,17,20-21H2,1-4H3,(H,33,36);5-19H,20-21H2,1-4H3,(H,33,36);4-13H,14H2,1-3H3;1-10,17H,11H2;2-3,5-6,11,14,16H,4,13H2,1H3/b;27-17-;;;/t27-;;;;11-/m0...0/s1
InChIKeyAYEFMPFHEGXLJO-UMXMMNEPSA-N
XLogP22.17
TPSA388.91 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds28
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001936.19
LogP ≤ 522.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S)-3-amino-4-(6-hydroxy-1H-indol-3-yl)butan-2-one;tert-butyl 3-formyl-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole-3-carbaldehyde with MolForge

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Related Compounds

[4-[(1E,3Z,6E)-3-hydroxy-7-[4-[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 162671316
(2S)-2-[[4-[[4-[2-[2-[2-[2-[[4-[4-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxo-butanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-butanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 129908993
(2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
CID 162672081
(2S)-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]phenoxy]acetyl]amino]propanoic acid
CID 53326051
(2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
CID 162652136
(2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 162652709
(2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
CID 162654695
(2S)-2-[[4-[[(2S)-2-[[4-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-3-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
CID 162655894
(2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
CID 162659881
(3S)-3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-3-carboxy-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid
CID 162662277
(2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
CID 162662856
(2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[[4-[[(1S)-2-[4-[[(1S)-1-carboxy-3-methyl-butyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-4-oxo-butanoyl]amino]ethoxy]ethylamino]-4-oxo-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methyl-pentanoic acid
CID 162669729

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(6-hydroxy-1H-indol-3-yl)butan-2-one;tert-butyl 3-formyl-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole-3-carbaldehyde?
The IUPAC name of (3S)-3-amino-4-(6-hydroxy-1H-indol-3-yl)butan-2-one;tert-butyl 3-formyl-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole-3-carbaldehyde (CID 163440560) is (3S)-3-amino-4-(6-hydroxy-1H-indol-3-yl)butan-2-one;tert-butyl 3-formyl-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole-3-carbaldehyde.
What is the SMILES notation for (3S)-3-amino-4-(6-hydroxy-1H-indol-3-yl)butan-2-one;tert-butyl 3-formyl-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole-3-carbaldehyde?
The canonical SMILES for (3S)-3-amino-4-(6-hydroxy-1H-indol-3-yl)butan-2-one;tert-butyl 3-formyl-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole-3-carbaldehyde is CC(=O)[C@@H](N)Cc1c[nH]c2cc(O)ccc12.CC(C)(C)OC(=O)n1cc(C=O)c2ccc(OCc3ccccc3)cc21.COC(=O)/C(=C/c1cn(C(=O)OC(C)(C)C)c2cc(OCc3ccccc3)ccc12)NC(=O)OCc1ccccc1.COC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2cc(OCc3ccccc3)ccc12)NC(=O)OCc1ccccc1.O=Cc1c[nH]c2cc(OCc3ccccc3)ccc12.
What is the InChIKey of (3S)-3-amino-4-(6-hydroxy-1H-indol-3-yl)butan-2-one;tert-butyl 3-formyl-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole-3-carbaldehyde?
The InChIKey is AYEFMPFHEGXLJO-UMXMMNEPSA-N. The full InChI is InChI=1S/C32H34N2O7.C32H32N2O7.C21H21NO4.C16H13NO2.C12H14N2O2/c2*1-32(2,3)41-31(37)34-19-24(26-16-15-25(18-28(26)34)39-20-22-11-7-5-8-12-22)17-27(29(35)38-4)33-30(36)40-21-23-13-9-6-10-14-23;1-21(2,3)26-20(24)22-12-16(13-23)18-10-9-17(11-19(18)22)25-14-15-7-5-4-6-8-15;18-10-13-9-17-16-8-14(6-7-15(13)16)19-11-12-4-2-1-3-5-12;1-7(15)11(13)4-8-6-14-12-5-9(16)2-3-10(8)12/h5-16,18-19,27H,17,20-21H2,1-4H3,(H,33,36);5-19H,20-21H2,1-4H3,(H,33,36);4-13H,14H2,1-3H3;1-10,17H,11H2;2-3,5-6,11,14,16H,4,13H2,1H3/b;27-17-;;;/t27-;;;;11-/m0...0/s1.
What are the key properties of (3S)-3-amino-4-(6-hydroxy-1H-indol-3-yl)butan-2-one;tert-butyl 3-formyl-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole-3-carbaldehyde?
(3S)-3-amino-4-(6-hydroxy-1H-indol-3-yl)butan-2-one;tert-butyl 3-formyl-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole-3-carbaldehyde has a molecular weight of 1936.19 g/mol, XLogP of 22.17, 28 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(6-hydroxy-1H-indol-3-yl)butan-2-one;tert-butyl 3-formyl-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole-3-carbaldehyde is sourced from PubChem (CID 163440560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).