3-butyl-4-[(3-cyanophenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indole-5-carboxylic acid

C24H24N2O2 — CID 162426267

IUPAC3-butyl-4-[(3-cyanophenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indole-5-carboxylic acid
SMILESCCCCC1CCc2c1n(Cc1cccc(C#N)c1)c1c(C(=O)O)cccc21
InChIInChI=1S/C24H24N2O2/c1-2-3-8-18-11-12-20-19-9-5-10-21(24(27)28)23(19)26(22(18)20)15-17-7-4-6-16(13-17)14-25/h4-7,9-10,13,18H,2-3,8,11-12,15H2,1H3,(H,27,28)
InChIKeyBDPWWGDKRXWQRP-UHFFFAOYSA-N
MW372.47 g/mol
LogP5.48
Rot. Bonds6

About 3-butyl-4-[(3-cyanophenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indole-5-carboxylic acid

3-butyl-4-[(3-cyanophenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indole-5-carboxylic acid (PubChem CID 162426267) has the molecular formula C24H24N2O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-butyl-4-[(3-cyanophenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indole-5-carboxylic acid.

Molecular Properties

Compound Name3-butyl-4-[(3-cyanophenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indole-5-carboxylic acid
PubChem CID162426267
Molecular FormulaC24H24N2O2
Molecular Weight372.47 g/mol
Exact Mass372.18
IUPAC Name3-butyl-4-[(3-cyanophenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indole-5-carboxylic acid
SMILESCCCCC1CCc2c1n(Cc1cccc(C#N)c1)c1c(C(=O)O)cccc21
InChIInChI=1S/C24H24N2O2/c1-2-3-8-18-11-12-20-19-9-5-10-21(24(27)28)23(19)26(22(18)20)15-17-7-4-6-16(13-17)14-25/h4-7,9-10,13,18H,2-3,8,11-12,15H2,1H3,(H,27,28)
InChIKeyBDPWWGDKRXWQRP-UHFFFAOYSA-N
XLogP5.48
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 9-[(3-cyanophenyl)methyl]-8-propyl-5,6,7,8-tetrahydrocarbazole-1-carboxylate
CID 170207345
9-[(3-cyanophenyl)methyl]-7-(2-phenylethyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
CID 162426283
9-[(3-carboxyphenyl)methyl]-8-ethyl-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
CID 162426312
3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 35254536
3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56884257
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
CID 174927920
CID 174927920
3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid
CID 65173055
1-[(3-cyanophenyl)methyl]-8-fluoro-2-oxoquinoline-6-carboxylic acid
CID 94947489
3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
CID 115576478
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 82902720

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-[(3-cyanophenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indole-5-carboxylic acid?
The IUPAC name of 3-butyl-4-[(3-cyanophenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indole-5-carboxylic acid (CID 162426267) is 3-butyl-4-[(3-cyanophenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indole-5-carboxylic acid.
What is the SMILES notation for 3-butyl-4-[(3-cyanophenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indole-5-carboxylic acid?
The canonical SMILES for 3-butyl-4-[(3-cyanophenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indole-5-carboxylic acid is CCCCC1CCc2c1n(Cc1cccc(C#N)c1)c1c(C(=O)O)cccc21.
What is the InChIKey of 3-butyl-4-[(3-cyanophenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indole-5-carboxylic acid?
The InChIKey is BDPWWGDKRXWQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2/c1-2-3-8-18-11-12-20-19-9-5-10-21(24(27)28)23(19)26(22(18)20)15-17-7-4-6-16(13-17)14-25/h4-7,9-10,13,18H,2-3,8,11-12,15H2,1H3,(H,27,28).
What are the key properties of 3-butyl-4-[(3-cyanophenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indole-5-carboxylic acid?
3-butyl-4-[(3-cyanophenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indole-5-carboxylic acid has a molecular weight of 372.47 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-[(3-cyanophenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indole-5-carboxylic acid is sourced from PubChem (CID 162426267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).