2-[3-[(E)-3-[benzyl(methyl)amino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[methyl-[(1R)-1-phenylethyl]amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid

C45H40N6O6 — CID 69478521

IUPAC2-[3-[(E)-3-[benzyl(methyl)amino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[methyl-[(1R)-1-phenylethyl]amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESCN(Cc1ccccc1)C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12.C[C@H](c1ccccc1)N(C)C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12
InChIInChI=1S/C23H21N3O3.C22H19N3O3/c1-16(17-8-4-3-5-9-17)25(2)23(29)18(13-24)12-19-14-26(15-22(27)28)21-11-7-6-10-20(19)21;1-24(13-16-7-3-2-4-8-16)22(28)17(12-23)11-18-14-25(15-21(26)27)20-10-6-5-9-19(18)20/h3-12,14,16H,15H2,1-2H3,(H,27,28);2-11,14H,13,15H2,1H3,(H,26,27)/b18-12+;17-11+/t16-;/m1./s1
InChIKeySESLYDPLZLBDIN-CCAZVBOGSA-N
MW760.85 g/mol
LogP7.14
Rot. Bonds12

About 2-[3-[(E)-3-[benzyl(methyl)amino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[methyl-[(1R)-1-phenylethyl]amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid

2-[3-[(E)-3-[benzyl(methyl)amino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[methyl-[(1R)-1-phenylethyl]amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 69478521) has the molecular formula C45H40N6O6 and a molecular weight of 760.85 g/mol. Its IUPAC name is 2-[3-[(E)-3-[benzyl(methyl)amino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[methyl-[(1R)-1-phenylethyl]amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-3-[benzyl(methyl)amino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[methyl-[(1R)-1-phenylethyl]amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
PubChem CID69478521
Molecular FormulaC45H40N6O6
Molecular Weight760.85 g/mol
Exact Mass760.30
IUPAC Name2-[3-[(E)-3-[benzyl(methyl)amino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[methyl-[(1R)-1-phenylethyl]amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESCN(Cc1ccccc1)C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12.C[C@H](c1ccccc1)N(C)C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12
InChIInChI=1S/C23H21N3O3.C22H19N3O3/c1-16(17-8-4-3-5-9-17)25(2)23(29)18(13-24)12-19-14-26(15-22(27)28)21-11-7-6-10-20(19)21;1-24(13-16-7-3-2-4-8-16)22(28)17(12-23)11-18-14-25(15-21(26)27)20-10-6-5-9-19(18)20/h3-12,14,16H,15H2,1-2H3,(H,27,28);2-11,14H,13,15H2,1H3,(H,26,27)/b18-12+;17-11+/t16-;/m1./s1
InChIKeySESLYDPLZLBDIN-CCAZVBOGSA-N
XLogP7.14
TPSA172.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.85
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-[(E)-3-[benzyl(methyl)amino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[methyl-[(1R)-1-phenylethyl]amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid with MolForge

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Related Compounds

2-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid
CID 126248133
2-[3-[2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 69495640
2-[3-[(E)-2-cyano-3-(4-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11530944
2-[3-[2-cyano-3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]indol-1-yl]acetic acid
CID 67274317
2-[3-[3-(4-bromo-N-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273793
2-[3-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 5446034
2-[3-[2-cyano-3-(3-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273188
2-[3-[(E)-2-cyano-3-(2,4-difluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67274412
2-[6-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 71552161
3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N,N-dimethylprop-2-enamide
CID 1285831
2-[3-[(E)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]indol-1-yl]acetic acid
CID 67274102
2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 126202222

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-3-[benzyl(methyl)amino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[methyl-[(1R)-1-phenylethyl]amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-3-[benzyl(methyl)amino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[methyl-[(1R)-1-phenylethyl]amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 69478521) is 2-[3-[(E)-3-[benzyl(methyl)amino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[methyl-[(1R)-1-phenylethyl]amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-3-[benzyl(methyl)amino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[methyl-[(1R)-1-phenylethyl]amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-3-[benzyl(methyl)amino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[methyl-[(1R)-1-phenylethyl]amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid is CN(Cc1ccccc1)C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12.C[C@H](c1ccccc1)N(C)C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12.
What is the InChIKey of 2-[3-[(E)-3-[benzyl(methyl)amino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[methyl-[(1R)-1-phenylethyl]amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is SESLYDPLZLBDIN-CCAZVBOGSA-N. The full InChI is InChI=1S/C23H21N3O3.C22H19N3O3/c1-16(17-8-4-3-5-9-17)25(2)23(29)18(13-24)12-19-14-26(15-22(27)28)21-11-7-6-10-20(19)21;1-24(13-16-7-3-2-4-8-16)22(28)17(12-23)11-18-14-25(15-21(26)27)20-10-6-5-9-19(18)20/h3-12,14,16H,15H2,1-2H3,(H,27,28);2-11,14H,13,15H2,1H3,(H,26,27)/b18-12+;17-11+/t16-;/m1./s1.
What are the key properties of 2-[3-[(E)-3-[benzyl(methyl)amino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[methyl-[(1R)-1-phenylethyl]amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
2-[3-[(E)-3-[benzyl(methyl)amino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[methyl-[(1R)-1-phenylethyl]amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 760.85 g/mol, XLogP of 7.14, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-3-[benzyl(methyl)amino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[methyl-[(1R)-1-phenylethyl]amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 69478521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).