1-benzyl-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid

C26H25NO3 — CID 46232750

IUPAC1-benzyl-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(Cc3ccccc3)c2c1
InChIInChI=1S/C26H25NO3/c28-26(29)20-11-12-22-23(15-20)27(16-18-7-3-1-4-8-18)25(21-13-14-30-17-21)24(22)19-9-5-2-6-10-19/h1,3-4,7-8,11-15,17,19H,2,5-6,9-10,16H2,(H,28,29)
InChIKeyXDSIPJIXXCQRRG-UHFFFAOYSA-N
MW399.49 g/mol
LogP6.70
Rot. Bonds5

About 1-benzyl-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid

1-benzyl-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid (PubChem CID 46232750) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-benzyl-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
PubChem CID46232750
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name1-benzyl-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(Cc3ccccc3)c2c1
InChIInChI=1S/C26H25NO3/c28-26(29)20-11-12-22-23(15-20)27(16-18-7-3-1-4-8-18)25(21-13-14-30-17-21)24(22)19-9-5-2-6-10-19/h1,3-4,7-8,11-15,17,19H,2,5-6,9-10,16H2,(H,28,29)
InChIKeyXDSIPJIXXCQRRG-UHFFFAOYSA-N
XLogP6.70
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclohexyl-2-(furan-3-yl)-1-(2-hydroxyethyl)indole-6-carboxylic acid
CID 46232833
1-(2-amino-2-oxoethyl)-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
CID 46232957
3-cyclohexyl-2-phenyl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid
CID 11178349
1-benzyl-3-cyclohexyl-2-phenylindole-5-carboxylic acid
CID 11774213
3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
CID 46232504
3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]indole-6-carboxylic acid
CID 46233036
methyl 3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carboxylate
CID 58866261
3-cyclohexyl-2-(furan-3-yl)-N-methylsulfonyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxamide;3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carbonyl chloride;3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
CID 158147564
1-[2-[4-[aminosulfanyl(methyl)amino]butylamino]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
CID 143824862
3-cyclohexyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
CID 11376065
3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1-(2H-tetrazol-5-ylmethyl)indole-6-carboxylic acid
CID 11352690
3-cyclohexyl-1-[2-(ethenylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
CID 11211801

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid?
The IUPAC name of 1-benzyl-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid (CID 46232750) is 1-benzyl-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid?
The canonical SMILES for 1-benzyl-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(Cc3ccccc3)c2c1.
What is the InChIKey of 1-benzyl-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid?
The InChIKey is XDSIPJIXXCQRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c28-26(29)20-11-12-22-23(15-20)27(16-18-7-3-1-4-8-18)25(21-13-14-30-17-21)24(22)19-9-5-2-6-10-19/h1,3-4,7-8,11-15,17,19H,2,5-6,9-10,16H2,(H,28,29).
What are the key properties of 1-benzyl-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid?
1-benzyl-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid has a molecular weight of 399.49 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid is sourced from PubChem (CID 46232750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).