3-(2-phenylbenzo[e]indol-3-yl)cyclohexane-1-carboxylic acid

C25H23NO2 — CID 59214637

IUPAC3-(2-phenylbenzo[e]indol-3-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(n2c(-c3ccccc3)cc3c4ccccc4ccc32)C1
InChIInChI=1S/C25H23NO2/c27-25(28)19-10-6-11-20(15-19)26-23-14-13-17-7-4-5-12-21(17)22(23)16-24(26)18-8-2-1-3-9-18/h1-5,7-9,12-14,16,19-20H,6,10-11,15H2,(H,27,28)
InChIKeySBMZSBBOEADUDP-UHFFFAOYSA-N
MW369.46 g/mol
LogP6.28
Rot. Bonds3

About 3-(2-phenylbenzo[e]indol-3-yl)cyclohexane-1-carboxylic acid

3-(2-phenylbenzo[e]indol-3-yl)cyclohexane-1-carboxylic acid (PubChem CID 59214637) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is 3-(2-phenylbenzo[e]indol-3-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-phenylbenzo[e]indol-3-yl)cyclohexane-1-carboxylic acid
PubChem CID59214637
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Name3-(2-phenylbenzo[e]indol-3-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(n2c(-c3ccccc3)cc3c4ccccc4ccc32)C1
InChIInChI=1S/C25H23NO2/c27-25(28)19-10-6-11-20(15-19)26-23-14-13-17-7-4-5-12-21(17)22(23)16-24(26)18-8-2-1-3-9-18/h1-5,7-9,12-14,16,19-20H,6,10-11,15H2,(H,27,28)
InChIKeySBMZSBBOEADUDP-UHFFFAOYSA-N
XLogP6.28
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclopropyl-2-phenylindole
CID 162400669
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
3-(dibenzylamino)cyclohexane-1-carboxylic acid
CID 71024282
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-naphthalen-1-ylethanone
CID 171948945
(3R)-1-[3-(2-phenylindol-1-yl)propanoyl]piperidine-3-carboxylic acid
CID 29133842
trans-(1R,3R)-3-[(7S)-2-benzoyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 138479330
3-[(7S)-2-(2-hydroxy-1-phenylpropan-2-yl)-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 142546330
trans-(1R,3R)-3-[(7S)-2-(2-hydroxy-1-phenylethyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 174210084
trans-(1R,3R)-3-[(7S)-2-[1-(2-hydroxyindol-1-yl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 174208278
trans-(1R,3R)-3-[(7S)-2-[benzyl(methyl)amino]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 154593749
(1S)-3-[(7R)-2-[(R)-hydroxy(phenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 164710643
(1S)-3-[(7S)-2-[(S)-hydroxy(phenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 164710640

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylbenzo[e]indol-3-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(2-phenylbenzo[e]indol-3-yl)cyclohexane-1-carboxylic acid (CID 59214637) is 3-(2-phenylbenzo[e]indol-3-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(2-phenylbenzo[e]indol-3-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(2-phenylbenzo[e]indol-3-yl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(n2c(-c3ccccc3)cc3c4ccccc4ccc32)C1.
What is the InChIKey of 3-(2-phenylbenzo[e]indol-3-yl)cyclohexane-1-carboxylic acid?
The InChIKey is SBMZSBBOEADUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2/c27-25(28)19-10-6-11-20(15-19)26-23-14-13-17-7-4-5-12-21(17)22(23)16-24(26)18-8-2-1-3-9-18/h1-5,7-9,12-14,16,19-20H,6,10-11,15H2,(H,27,28).
What are the key properties of 3-(2-phenylbenzo[e]indol-3-yl)cyclohexane-1-carboxylic acid?
3-(2-phenylbenzo[e]indol-3-yl)cyclohexane-1-carboxylic acid has a molecular weight of 369.46 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylbenzo[e]indol-3-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59214637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).