1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]indole-3-carboxylic acid

C29H24N2O3 — CID 18946785

IUPAC1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]indole-3-carboxylic acid
SMILESCCCCn1c(C(c2ccccc2)c2c(C#N)oc3ccccc23)c(C(=O)O)c2ccccc21
InChIInChI=1S/C29H24N2O3/c1-2-3-17-31-22-15-9-7-13-20(22)27(29(32)33)28(31)25(19-11-5-4-6-12-19)26-21-14-8-10-16-23(21)34-24(26)18-30/h4-16,25H,2-3,17H2,1H3,(H,32,33)
InChIKeyMCBGUOFFEZQMOL-UHFFFAOYSA-N
MW448.52 g/mol
LogP6.94
Rot. Bonds7

About 1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]indole-3-carboxylic acid

1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]indole-3-carboxylic acid (PubChem CID 18946785) has the molecular formula C29H24N2O3 and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]indole-3-carboxylic acid
PubChem CID18946785
Molecular FormulaC29H24N2O3
Molecular Weight448.52 g/mol
Exact Mass448.18
IUPAC Name1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]indole-3-carboxylic acid
SMILESCCCCn1c(C(c2ccccc2)c2c(C#N)oc3ccccc23)c(C(=O)O)c2ccccc21
InChIInChI=1S/C29H24N2O3/c1-2-3-17-31-22-15-9-7-13-20(22)27(29(32)33)28(31)25(19-11-5-4-6-12-19)26-21-14-8-10-16-23(21)34-24(26)18-30/h4-16,25H,2-3,17H2,1H3,(H,32,33)
InChIKeyMCBGUOFFEZQMOL-UHFFFAOYSA-N
XLogP6.94
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]indole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 18946930
1-butyl-2-[(2-cyanoindol-1-yl)-phenylmethyl]indole-3-carboxylic acid
CID 18946972
1-butyl-2-[phenyl-[2-(2H-tetrazol-5-yl)-1-benzothiophen-3-yl]methyl]indole-3-carboxylic acid
CID 18946910
1-butyl-2-[[4-(2-cyanoindol-1-yl)phenyl]-hydroxymethyl]indole-3-carboxylic acid
CID 18946821
3-octadecanoyl-1-octylindole-2-carboxylic acid
CID 10626256
(2-methyl-1-undecylindol-3-yl)-phenylmethanone
CID 70525759
benzene;9-octylcarbazole
CID 175067369
2-butyl-1-methylindole-3-carboxylic acid
CID 18505279
1,4-bis(9-butylcarbazol-3-yl)-2,3-dihydroxybutane-1,4-dione
CID 19982347
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
N-(2-cyano-1-benzofuran-3-yl)-2-methylpropanamide
CID 176860593

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]indole-3-carboxylic acid?
The IUPAC name of 1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]indole-3-carboxylic acid (CID 18946785) is 1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]indole-3-carboxylic acid?
The canonical SMILES for 1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]indole-3-carboxylic acid is CCCCn1c(C(c2ccccc2)c2c(C#N)oc3ccccc23)c(C(=O)O)c2ccccc21.
What is the InChIKey of 1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]indole-3-carboxylic acid?
The InChIKey is MCBGUOFFEZQMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O3/c1-2-3-17-31-22-15-9-7-13-20(22)27(29(32)33)28(31)25(19-11-5-4-6-12-19)26-21-14-8-10-16-23(21)34-24(26)18-30/h4-16,25H,2-3,17H2,1H3,(H,32,33).
What are the key properties of 1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]indole-3-carboxylic acid?
1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]indole-3-carboxylic acid has a molecular weight of 448.52 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]indole-3-carboxylic acid is sourced from PubChem (CID 18946785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).