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

C29H25N3O2 — CID 18946972

IUPAC1-butyl-2-[(2-cyanoindol-1-yl)-phenylmethyl]indole-3-carboxylic acid
SMILESCCCCn1c(C(c2ccccc2)n2c(C#N)cc3ccccc32)c(C(=O)O)c2ccccc21
InChIInChI=1S/C29H25N3O2/c1-2-3-17-31-25-16-10-8-14-23(25)26(29(33)34)28(31)27(20-11-5-4-6-12-20)32-22(19-30)18-21-13-7-9-15-24(21)32/h4-16,18,27H,2-3,17H2,1H3,(H,33,34)
InChIKeyLEHWXRTWUVYCHS-UHFFFAOYSA-N
MW447.54 g/mol
LogP6.60
Rot. Bonds7

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

1-butyl-2-[(2-cyanoindol-1-yl)-phenylmethyl]indole-3-carboxylic acid (PubChem CID 18946972) has the molecular formula C29H25N3O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-butyl-2-[(2-cyanoindol-1-yl)-phenylmethyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-butyl-2-[(2-cyanoindol-1-yl)-phenylmethyl]indole-3-carboxylic acid
PubChem CID18946972
Molecular FormulaC29H25N3O2
Molecular Weight447.54 g/mol
Exact Mass447.19
IUPAC Name1-butyl-2-[(2-cyanoindol-1-yl)-phenylmethyl]indole-3-carboxylic acid
SMILESCCCCn1c(C(c2ccccc2)n2c(C#N)cc3ccccc32)c(C(=O)O)c2ccccc21
InChIInChI=1S/C29H25N3O2/c1-2-3-17-31-25-16-10-8-14-23(25)26(29(33)34)28(31)27(20-11-5-4-6-12-20)32-22(19-30)18-21-13-7-9-15-24(21)32/h4-16,18,27H,2-3,17H2,1H3,(H,33,34)
InChIKeyLEHWXRTWUVYCHS-UHFFFAOYSA-N
XLogP6.60
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-2-[[4-(2-cyanoindol-1-yl)phenyl]-hydroxymethyl]indole-3-carboxylic acid
CID 18946821
1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]indole-3-carboxylic acid
CID 18946785
1-butyl-2-[phenyl-[2-(2H-tetrazol-5-yl)-1-benzothiophen-3-yl]methyl]indole-3-carboxylic acid
CID 18946910
2-(2-cyanoindol-1-yl)ethylcarbamic acid
CID 135333194
1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 18946930
(2-methyl-1-undecylindol-3-yl)-phenylmethanone
CID 70525759
3-octadecanoyl-1-octylindole-2-carboxylic acid
CID 10626256
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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(2-cyanoindol-1-yl)-phenylmethyl]indole-3-carboxylic acid?
The IUPAC name of 1-butyl-2-[(2-cyanoindol-1-yl)-phenylmethyl]indole-3-carboxylic acid (CID 18946972) is 1-butyl-2-[(2-cyanoindol-1-yl)-phenylmethyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-butyl-2-[(2-cyanoindol-1-yl)-phenylmethyl]indole-3-carboxylic acid?
The canonical SMILES for 1-butyl-2-[(2-cyanoindol-1-yl)-phenylmethyl]indole-3-carboxylic acid is CCCCn1c(C(c2ccccc2)n2c(C#N)cc3ccccc32)c(C(=O)O)c2ccccc21.
What is the InChIKey of 1-butyl-2-[(2-cyanoindol-1-yl)-phenylmethyl]indole-3-carboxylic acid?
The InChIKey is LEHWXRTWUVYCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2/c1-2-3-17-31-25-16-10-8-14-23(25)26(29(33)34)28(31)27(20-11-5-4-6-12-20)32-22(19-30)18-21-13-7-9-15-24(21)32/h4-16,18,27H,2-3,17H2,1H3,(H,33,34).
What are the key properties of 1-butyl-2-[(2-cyanoindol-1-yl)-phenylmethyl]indole-3-carboxylic acid?
1-butyl-2-[(2-cyanoindol-1-yl)-phenylmethyl]indole-3-carboxylic acid has a molecular weight of 447.54 g/mol, XLogP of 6.60, 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-cyanoindol-1-yl)-phenylmethyl]indole-3-carboxylic acid is sourced from PubChem (CID 18946972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).