(2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid;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

C112H112N8O23 — CID 163917562

IUPAC(2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid;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(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.N[C@@H](Cc1c[nH]c2cc(O)ccc12)C(=O)O.O=Cc1c[nH]c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C32H34N2O7.C32H32N2O7.C21H21NO4.C16H13NO2.C11H12N2O3/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;12-9(11(15)16)3-6-5-13-10-4-7(14)1-2-8(6)10/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;1-2,4-5,9,13-14H,3,12H2,(H,15,16)/b;27-17-;;;/t27-;;;;9-/m0...0/s1
InChIKeyQXOUVUQOOTYDAO-MYLXXLOJSA-N
MW1938.16 g/mol
LogP21.66
Rot. Bonds28

About (2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid;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

(2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid;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 163917562) has the molecular formula C112H112N8O23 and a molecular weight of 1938.16 g/mol. Its IUPAC name is (2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid;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(2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid;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 CID163917562
Molecular FormulaC112H112N8O23
Molecular Weight1938.16 g/mol
Exact Mass1936.78
IUPAC Name(2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid;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(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.N[C@@H](Cc1c[nH]c2cc(O)ccc12)C(=O)O.O=Cc1c[nH]c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C32H34N2O7.C32H32N2O7.C21H21NO4.C16H13NO2.C11H12N2O3/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;12-9(11(15)16)3-6-5-13-10-4-7(14)1-2-8(6)10/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;1-2,4-5,9,13-14H,3,12H2,(H,15,16)/b;27-17-;;;/t27-;;;;9-/m0...0/s1
InChIKeyQXOUVUQOOTYDAO-MYLXXLOJSA-N
XLogP21.66
TPSA409.14 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds28
Heavy Atoms143
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001938.16
LogP ≤ 521.66
H-Bond Donors ≤ 57
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 (2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid;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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid;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 (2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid;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 163917562) is (2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid;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 (2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid;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 (2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid;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(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.N[C@@H](Cc1c[nH]c2cc(O)ccc12)C(=O)O.O=Cc1c[nH]c2cc(OCc3ccccc3)ccc12.
What is the InChIKey of (2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid;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 QXOUVUQOOTYDAO-MYLXXLOJSA-N. The full InChI is InChI=1S/C32H34N2O7.C32H32N2O7.C21H21NO4.C16H13NO2.C11H12N2O3/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;12-9(11(15)16)3-6-5-13-10-4-7(14)1-2-8(6)10/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;1-2,4-5,9,13-14H,3,12H2,(H,15,16)/b;27-17-;;;/t27-;;;;9-/m0...0/s1.
What are the key properties of (2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid;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?
(2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid;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 1938.16 g/mol, XLogP of 21.66, 28 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid;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 163917562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).