sodium;1-acetyl-2H-indol-3-one;N,1-bis(4-methoxyphenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carboxamide;ethyl (E)-2-cyano-3-ethoxyprop-2-enoate;ethyl (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)prop-2-enoate;hydride;4-methoxyaniline

C65H63N8NaO13 — CID 161199815

IUPACsodium;1-acetyl-2H-indol-3-one;N,1-bis(4-methoxyphenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carboxamide;ethyl (E)-2-cyano-3-ethoxyprop-2-enoate;ethyl (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)prop-2-enoate;hydride;4-methoxyaniline
SMILESCC(=O)N1CC(=O)c2ccccc21.CCO/C=C(\C#N)C(=O)OCC.CCOC(=O)/C(C#N)=C\c1[nH]c2ccccc2c1O.COc1ccc(N)cc1.COc1ccc(NC(=O)c2cc3[nH]c4ccccc4c3n(-c3ccc(OC)cc3)c2=O)cc1.[H-].[Na+]
InChIInChI=1S/C26H21N3O4.C14H12N2O3.C10H9NO2.C8H11NO3.C7H9NO.Na.H/c1-32-18-11-7-16(8-12-18)27-25(30)21-15-23-24(20-5-3-4-6-22(20)28-23)29(26(21)31)17-9-13-19(33-2)14-10-17;1-2-19-14(18)9(8-15)7-12-13(17)10-5-3-4-6-11(10)16-12;1-7(12)11-6-10(13)8-4-2-3-5-9(8)11;1-3-11-6-7(5-9)8(10)12-4-2;1-9-7-4-2-6(8)3-5-7;;/h3-15,28H,1-2H3,(H,27,30);3-7,16-17H,2H2,1H3;2-5H,6H2,1H3;6H,3-4H2,1-2H3;2-5H,8H2,1H3;;/q;;;;;+1;-1/b;9-7-;;7-6+;;;
InChIKeyAIHVCOVRJYTPCN-YSHCKQIUSA-N
MW1187.25 g/mol
LogP7.71
Rot. Bonds13

About sodium;1-acetyl-2H-indol-3-one;N,1-bis(4-methoxyphenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carboxamide;ethyl (E)-2-cyano-3-ethoxyprop-2-enoate;ethyl (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)prop-2-enoate;hydride;4-methoxyaniline

sodium;1-acetyl-2H-indol-3-one;N,1-bis(4-methoxyphenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carboxamide;ethyl (E)-2-cyano-3-ethoxyprop-2-enoate;ethyl (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)prop-2-enoate;hydride;4-methoxyaniline (PubChem CID 161199815) has the molecular formula C65H63N8NaO13 and a molecular weight of 1187.25 g/mol. Its IUPAC name is sodium;1-acetyl-2H-indol-3-one;N,1-bis(4-methoxyphenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carboxamide;ethyl (E)-2-cyano-3-ethoxyprop-2-enoate;ethyl (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)prop-2-enoate;hydride;4-methoxyaniline.

Molecular Properties

Compound Namesodium;1-acetyl-2H-indol-3-one;N,1-bis(4-methoxyphenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carboxamide;ethyl (E)-2-cyano-3-ethoxyprop-2-enoate;ethyl (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)prop-2-enoate;hydride;4-methoxyaniline
PubChem CID161199815
Molecular FormulaC65H63N8NaO13
Molecular Weight1187.25 g/mol
Exact Mass1186.44
IUPAC Namesodium;1-acetyl-2H-indol-3-one;N,1-bis(4-methoxyphenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carboxamide;ethyl (E)-2-cyano-3-ethoxyprop-2-enoate;ethyl (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)prop-2-enoate;hydride;4-methoxyaniline
SMILESCC(=O)N1CC(=O)c2ccccc21.CCO/C=C(\C#N)C(=O)OCC.CCOC(=O)/C(C#N)=C\c1[nH]c2ccccc2c1O.COc1ccc(N)cc1.COc1ccc(NC(=O)c2cc3[nH]c4ccccc4c3n(-c3ccc(OC)cc3)c2=O)cc1.[H-].[Na+]
InChIInChI=1S/C26H21N3O4.C14H12N2O3.C10H9NO2.C8H11NO3.C7H9NO.Na.H/c1-32-18-11-7-16(8-12-18)27-25(30)21-15-23-24(20-5-3-4-6-22(20)28-23)29(26(21)31)17-9-13-19(33-2)14-10-17;1-2-19-14(18)9(8-15)7-12-13(17)10-5-3-4-6-11(10)16-12;1-7(12)11-6-10(13)8-4-2-3-5-9(8)11;1-3-11-6-7(5-9)8(10)12-4-2;1-9-7-4-2-6(8)3-5-7;;/h3-15,28H,1-2H3,(H,27,30);3-7,16-17H,2H2,1H3;2-5H,6H2,1H3;6H,3-4H2,1-2H3;2-5H,8H2,1H3;;/q;;;;;+1;-1/b;9-7-;;7-6+;;;
InChIKeyAIHVCOVRJYTPCN-YSHCKQIUSA-N
XLogP7.71
TPSA303.41 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.25
LogP ≤ 57.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium;1-acetyl-2H-indol-3-one;N,1-bis(4-methoxyphenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carboxamide;ethyl (E)-2-cyano-3-ethoxyprop-2-enoate;ethyl (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)prop-2-enoate;hydride;4-methoxyaniline with MolForge

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Related Compounds

5-hydroxy-N-[(3-hydroxyphenyl)methyl]-1H-indole-2-carboxamide;5-hydroxy-1H-indole-2-carboxylic acid;5-hydroxy-N-[(3-methoxyphenyl)methyl]-1H-indole-2-carboxamide
CID 157601150
(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 163421146
(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxoindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 163720953
(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid
CID 163948704

Frequently Asked Questions

What is the IUPAC name of sodium;1-acetyl-2H-indol-3-one;N,1-bis(4-methoxyphenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carboxamide;ethyl (E)-2-cyano-3-ethoxyprop-2-enoate;ethyl (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)prop-2-enoate;hydride;4-methoxyaniline?
The IUPAC name of sodium;1-acetyl-2H-indol-3-one;N,1-bis(4-methoxyphenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carboxamide;ethyl (E)-2-cyano-3-ethoxyprop-2-enoate;ethyl (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)prop-2-enoate;hydride;4-methoxyaniline (CID 161199815) is sodium;1-acetyl-2H-indol-3-one;N,1-bis(4-methoxyphenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carboxamide;ethyl (E)-2-cyano-3-ethoxyprop-2-enoate;ethyl (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)prop-2-enoate;hydride;4-methoxyaniline.
What is the SMILES notation for sodium;1-acetyl-2H-indol-3-one;N,1-bis(4-methoxyphenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carboxamide;ethyl (E)-2-cyano-3-ethoxyprop-2-enoate;ethyl (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)prop-2-enoate;hydride;4-methoxyaniline?
The canonical SMILES for sodium;1-acetyl-2H-indol-3-one;N,1-bis(4-methoxyphenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carboxamide;ethyl (E)-2-cyano-3-ethoxyprop-2-enoate;ethyl (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)prop-2-enoate;hydride;4-methoxyaniline is CC(=O)N1CC(=O)c2ccccc21.CCO/C=C(\C#N)C(=O)OCC.CCOC(=O)/C(C#N)=C\c1[nH]c2ccccc2c1O.COc1ccc(N)cc1.COc1ccc(NC(=O)c2cc3[nH]c4ccccc4c3n(-c3ccc(OC)cc3)c2=O)cc1.[H-].[Na+].
What is the InChIKey of sodium;1-acetyl-2H-indol-3-one;N,1-bis(4-methoxyphenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carboxamide;ethyl (E)-2-cyano-3-ethoxyprop-2-enoate;ethyl (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)prop-2-enoate;hydride;4-methoxyaniline?
The InChIKey is AIHVCOVRJYTPCN-YSHCKQIUSA-N. The full InChI is InChI=1S/C26H21N3O4.C14H12N2O3.C10H9NO2.C8H11NO3.C7H9NO.Na.H/c1-32-18-11-7-16(8-12-18)27-25(30)21-15-23-24(20-5-3-4-6-22(20)28-23)29(26(21)31)17-9-13-19(33-2)14-10-17;1-2-19-14(18)9(8-15)7-12-13(17)10-5-3-4-6-11(10)16-12;1-7(12)11-6-10(13)8-4-2-3-5-9(8)11;1-3-11-6-7(5-9)8(10)12-4-2;1-9-7-4-2-6(8)3-5-7;;/h3-15,28H,1-2H3,(H,27,30);3-7,16-17H,2H2,1H3;2-5H,6H2,1H3;6H,3-4H2,1-2H3;2-5H,8H2,1H3;;/q;;;;;+1;-1/b;9-7-;;7-6+;;;.
What are the key properties of sodium;1-acetyl-2H-indol-3-one;N,1-bis(4-methoxyphenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carboxamide;ethyl (E)-2-cyano-3-ethoxyprop-2-enoate;ethyl (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)prop-2-enoate;hydride;4-methoxyaniline?
sodium;1-acetyl-2H-indol-3-one;N,1-bis(4-methoxyphenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carboxamide;ethyl (E)-2-cyano-3-ethoxyprop-2-enoate;ethyl (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)prop-2-enoate;hydride;4-methoxyaniline has a molecular weight of 1187.25 g/mol, XLogP of 7.71, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-acetyl-2H-indol-3-one;N,1-bis(4-methoxyphenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carboxamide;ethyl (E)-2-cyano-3-ethoxyprop-2-enoate;ethyl (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)prop-2-enoate;hydride;4-methoxyaniline is sourced from PubChem (CID 161199815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).