1-[(3-carboxyphenyl)methyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid

C27H25NO5 — CID 46232831

IUPAC1-[(3-carboxyphenyl)methyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
SMILESO=C(O)c1cccc(Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)c1
InChIInChI=1S/C27H25NO5/c29-26(30)19-8-4-5-17(13-19)15-28-23-14-20(27(31)32)9-10-22(23)24(18-6-2-1-3-7-18)25(28)21-11-12-33-16-21/h4-5,8-14,16,18H,1-3,6-7,15H2,(H,29,30)(H,31,32)
InChIKeyTVHCCSZMRQNVCN-UHFFFAOYSA-N
MW443.50 g/mol
LogP6.39
Rot. Bonds6

About 1-[(3-carboxyphenyl)methyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid

1-[(3-carboxyphenyl)methyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid (PubChem CID 46232831) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-[(3-carboxyphenyl)methyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[(3-carboxyphenyl)methyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
PubChem CID46232831
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name1-[(3-carboxyphenyl)methyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
SMILESO=C(O)c1cccc(Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)c1
InChIInChI=1S/C27H25NO5/c29-26(30)19-8-4-5-17(13-19)15-28-23-14-20(27(31)32)9-10-22(23)24(18-6-2-1-3-7-18)25(28)21-11-12-33-16-21/h4-5,8-14,16,18H,1-3,6-7,15H2,(H,29,30)(H,31,32)
InChIKeyTVHCCSZMRQNVCN-UHFFFAOYSA-N
XLogP6.39
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-carboxyphenyl)methyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid?
The IUPAC name of 1-[(3-carboxyphenyl)methyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid (CID 46232831) is 1-[(3-carboxyphenyl)methyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid.
What is the SMILES notation for 1-[(3-carboxyphenyl)methyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid?
The canonical SMILES for 1-[(3-carboxyphenyl)methyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid is O=C(O)c1cccc(Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)c1.
What is the InChIKey of 1-[(3-carboxyphenyl)methyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid?
The InChIKey is TVHCCSZMRQNVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5/c29-26(30)19-8-4-5-17(13-19)15-28-23-14-20(27(31)32)9-10-22(23)24(18-6-2-1-3-7-18)25(28)21-11-12-33-16-21/h4-5,8-14,16,18H,1-3,6-7,15H2,(H,29,30)(H,31,32).
What are the key properties of 1-[(3-carboxyphenyl)methyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid?
1-[(3-carboxyphenyl)methyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid has a molecular weight of 443.50 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carboxyphenyl)methyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid is sourced from PubChem (CID 46232831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).