1-benzyl-3-cyclohexyl-2-phenylindole-5-carboxylic acid

C28H27NO2 — CID 11774213

IUPAC1-benzyl-3-cyclohexyl-2-phenylindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)c(C1CCCCC1)c(-c1ccccc1)n2Cc1ccccc1
InChIInChI=1S/C28H27NO2/c30-28(31)23-16-17-25-24(18-23)26(21-12-6-2-7-13-21)27(22-14-8-3-9-15-22)29(25)19-20-10-4-1-5-11-20/h1,3-5,8-11,14-18,21H,2,6-7,12-13,19H2,(H,30,31)
InChIKeyLACUPSDUACSIPY-UHFFFAOYSA-N
MW409.53 g/mol
LogP7.10
Rot. Bonds5

About 1-benzyl-3-cyclohexyl-2-phenylindole-5-carboxylic acid

1-benzyl-3-cyclohexyl-2-phenylindole-5-carboxylic acid (PubChem CID 11774213) has the molecular formula C28H27NO2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-benzyl-3-cyclohexyl-2-phenylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-cyclohexyl-2-phenylindole-5-carboxylic acid
PubChem CID11774213
Molecular FormulaC28H27NO2
Molecular Weight409.53 g/mol
Exact Mass409.20
IUPAC Name1-benzyl-3-cyclohexyl-2-phenylindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)c(C1CCCCC1)c(-c1ccccc1)n2Cc1ccccc1
InChIInChI=1S/C28H27NO2/c30-28(31)23-16-17-25-24(18-23)26(21-12-6-2-7-13-21)27(22-14-8-3-9-15-22)29(25)19-20-10-4-1-5-11-20/h1,3-5,8-11,14-18,21H,2,6-7,12-13,19H2,(H,30,31)
InChIKeyLACUPSDUACSIPY-UHFFFAOYSA-N
XLogP7.10
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclohexyl-2-phenyl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid
CID 11178349
1-benzyl-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
CID 46232750
3-cyclohexyl-1-[2-(ethenylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
CID 11211801
6-cyclohexyl-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
CID 159029330
3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1-(2H-tetrazol-5-ylmethyl)indole-6-carboxylic acid
CID 11352690
3-cyclohexyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylindole-6-carboxylic acid
CID 58923486
3-cyclopentyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-phenylindole-6-carboxylic acid
CID 11156284
3-cyclohexyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
CID 11376065
3-cyclohexyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid
CID 69441984
6-benzyl-4-cyclohexyl-3-methyl-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid
CID 69362800
3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;yttrium
CID 59142823
2-[3-(benzylamino)phenyl]-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid
CID 142999848

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-cyclohexyl-2-phenylindole-5-carboxylic acid?
The IUPAC name of 1-benzyl-3-cyclohexyl-2-phenylindole-5-carboxylic acid (CID 11774213) is 1-benzyl-3-cyclohexyl-2-phenylindole-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-cyclohexyl-2-phenylindole-5-carboxylic acid?
The canonical SMILES for 1-benzyl-3-cyclohexyl-2-phenylindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)c(C1CCCCC1)c(-c1ccccc1)n2Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-cyclohexyl-2-phenylindole-5-carboxylic acid?
The InChIKey is LACUPSDUACSIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO2/c30-28(31)23-16-17-25-24(18-23)26(21-12-6-2-7-13-21)27(22-14-8-3-9-15-22)29(25)19-20-10-4-1-5-11-20/h1,3-5,8-11,14-18,21H,2,6-7,12-13,19H2,(H,30,31).
What are the key properties of 1-benzyl-3-cyclohexyl-2-phenylindole-5-carboxylic acid?
1-benzyl-3-cyclohexyl-2-phenylindole-5-carboxylic acid has a molecular weight of 409.53 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-cyclohexyl-2-phenylindole-5-carboxylic acid is sourced from PubChem (CID 11774213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).