3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid

C26H19N3O3 — CID 4604685

IUPAC3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#CC(=Cc1cn(Cc2ccccc2)c2ccccc12)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C26H19N3O3/c27-15-20(25(30)28-22-10-6-9-19(14-22)26(31)32)13-21-17-29(16-18-7-2-1-3-8-18)24-12-5-4-11-23(21)24/h1-14,17H,16H2,(H,28,30)(H,31,32)
InChIKeyFWOFTQXVMXECFM-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.93
Rot. Bonds6

About 3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid

3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 4604685) has the molecular formula C26H19N3O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
PubChem CID4604685
Molecular FormulaC26H19N3O3
Molecular Weight421.46 g/mol
Exact Mass421.14
IUPAC Name3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#CC(=Cc1cn(Cc2ccccc2)c2ccccc12)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C26H19N3O3/c27-15-20(25(30)28-22-10-6-9-19(14-22)26(31)32)13-21-17-29(16-18-7-2-1-3-8-18)24-12-5-4-11-23(21)24/h1-14,17H,16H2,(H,28,30)(H,31,32)
InChIKeyFWOFTQXVMXECFM-UHFFFAOYSA-N
XLogP4.93
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(Z)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2379378
(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid
CID 3612711
(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126238163
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 1181744
(Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 15991170
(Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 92902071
N-(3-chlorophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide
CID 3970300
(E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 21381991
methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate
CID 3944547
2-cyano-N-(3-ethoxyphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 3769070

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 4604685) is 3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid is N#CC(=Cc1cn(Cc2ccccc2)c2ccccc12)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The InChIKey is FWOFTQXVMXECFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O3/c27-15-20(25(30)28-22-10-6-9-19(14-22)26(31)32)13-21-17-29(16-18-7-2-1-3-8-18)24-12-5-4-11-23(21)24/h1-14,17H,16H2,(H,28,30)(H,31,32).
What are the key properties of 3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid?
3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid has a molecular weight of 421.46 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 4604685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).