methyl 2-amino-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate)

C87H84N8O18 — CID 158493917

IUPACmethyl 2-amino-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate)
SMILESC=CC(=O)N1C(C(=O)OC)Cc2c([nH]c3ccccc23)C1c1ccc(C(=O)OC)cc1.COC(=O)C(N)Cc1c[nH]c2ccccc12.COC(=O)c1ccc(C2NC(C(=O)OC)Cc3c2[nH]c2ccccc32)cc1.COC(=O)c1ccc(C2NC(C(=O)OC)Cc3c2[nH]c2ccccc32)cc1.COC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C24H22N2O5.2C21H20N2O4.C12H14N2O2.C9H8O3/c1-4-20(27)26-19(24(29)31-3)13-17-16-7-5-6-8-18(16)25-21(17)22(26)14-9-11-15(12-10-14)23(28)30-2;2*1-26-20(24)13-9-7-12(8-10-13)18-19-15(11-17(23-18)21(25)27-2)14-5-3-4-6-16(14)22-19;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;1-12-9(11)8-4-2-7(6-10)3-5-8/h4-12,19,22,25H,1,13H2,2-3H3;2*3-10,17-18,22-23H,11H2,1-2H3;2-5,7,10,14H,6,13H2,1H3;2-6H,1H3
InChIKeyHJASHVALYYUBQL-UHFFFAOYSA-N
MW1529.67 g/mol
LogP11.11
Rot. Bonds15

About methyl 2-amino-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate)

methyl 2-amino-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate) (PubChem CID 158493917) has the molecular formula C87H84N8O18 and a molecular weight of 1529.67 g/mol. Its IUPAC name is methyl 2-amino-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate).

Molecular Properties

Compound Namemethyl 2-amino-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate)
PubChem CID158493917
Molecular FormulaC87H84N8O18
Molecular Weight1529.67 g/mol
Exact Mass1528.59
IUPAC Namemethyl 2-amino-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate)
SMILESC=CC(=O)N1C(C(=O)OC)Cc2c([nH]c3ccccc23)C1c1ccc(C(=O)OC)cc1.COC(=O)C(N)Cc1c[nH]c2ccccc12.COC(=O)c1ccc(C2NC(C(=O)OC)Cc3c2[nH]c2ccccc32)cc1.COC(=O)c1ccc(C2NC(C(=O)OC)Cc3c2[nH]c2ccccc32)cc1.COC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C24H22N2O5.2C21H20N2O4.C12H14N2O2.C9H8O3/c1-4-20(27)26-19(24(29)31-3)13-17-16-7-5-6-8-18(16)25-21(17)22(26)14-9-11-15(12-10-14)23(28)30-2;2*1-26-20(24)13-9-7-12(8-10-13)18-19-15(11-17(23-18)21(25)27-2)14-5-3-4-6-16(14)22-19;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;1-12-9(11)8-4-2-7(6-10)3-5-8/h4-12,19,22,25H,1,13H2,2-3H3;2*3-10,17-18,22-23H,11H2,1-2H3;2-5,7,10,14H,6,13H2,1H3;2-6H,1H3
InChIKeyHJASHVALYYUBQL-UHFFFAOYSA-N
XLogP11.11
TPSA361.02 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001529.67
LogP ≤ 511.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-amino-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate) with MolForge

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Related Compounds

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CID 46228608
4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155523042
4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid
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Cbz-D-Trp-Phe-D-Trp-OBn
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benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoate
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benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoate
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Cbz-Phe-D-Trp-D-Trp-OBn
CID 15755331
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CID 44271116

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate)?
The IUPAC name of methyl 2-amino-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate) (CID 158493917) is methyl 2-amino-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate).
What is the SMILES notation for methyl 2-amino-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate)?
The canonical SMILES for methyl 2-amino-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate) is C=CC(=O)N1C(C(=O)OC)Cc2c([nH]c3ccccc23)C1c1ccc(C(=O)OC)cc1.COC(=O)C(N)Cc1c[nH]c2ccccc12.COC(=O)c1ccc(C2NC(C(=O)OC)Cc3c2[nH]c2ccccc32)cc1.COC(=O)c1ccc(C2NC(C(=O)OC)Cc3c2[nH]c2ccccc32)cc1.COC(=O)c1ccc(C=O)cc1.
What is the InChIKey of methyl 2-amino-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate)?
The InChIKey is HJASHVALYYUBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5.2C21H20N2O4.C12H14N2O2.C9H8O3/c1-4-20(27)26-19(24(29)31-3)13-17-16-7-5-6-8-18(16)25-21(17)22(26)14-9-11-15(12-10-14)23(28)30-2;2*1-26-20(24)13-9-7-12(8-10-13)18-19-15(11-17(23-18)21(25)27-2)14-5-3-4-6-16(14)22-19;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;1-12-9(11)8-4-2-7(6-10)3-5-8/h4-12,19,22,25H,1,13H2,2-3H3;2*3-10,17-18,22-23H,11H2,1-2H3;2-5,7,10,14H,6,13H2,1H3;2-6H,1H3.
What are the key properties of methyl 2-amino-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate)?
methyl 2-amino-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate) has a molecular weight of 1529.67 g/mol, XLogP of 11.11, 15 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(1H-indol-3-yl)propanoate;methyl 4-formylbenzoate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl 1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate) is sourced from PubChem (CID 158493917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).