3-cyclohexyl-2-[2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1H-indole-6-carboxylic acid

C27H32N2O3 — CID 141227695

IUPAC3-cyclohexyl-2-[2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3cccc(CN4CCCCC4)c3O)[nH]c2c1
InChIInChI=1S/C27H32N2O3/c30-26-20(17-29-14-5-2-6-15-29)10-7-11-22(26)25-24(18-8-3-1-4-9-18)21-13-12-19(27(31)32)16-23(21)28-25/h7,10-13,16,18,28,30H,1-6,8-9,14-15,17H2,(H,31,32)
InChIKeyGOTURCKVDVHTFM-UHFFFAOYSA-N
MW432.56 g/mol
LogP6.27
Rot. Bonds5

About 3-cyclohexyl-2-[2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1H-indole-6-carboxylic acid

3-cyclohexyl-2-[2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1H-indole-6-carboxylic acid (PubChem CID 141227695) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 3-cyclohexyl-2-[2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-[2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1H-indole-6-carboxylic acid
PubChem CID141227695
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name3-cyclohexyl-2-[2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3cccc(CN4CCCCC4)c3O)[nH]c2c1
InChIInChI=1S/C27H32N2O3/c30-26-20(17-29-14-5-2-6-15-29)10-7-11-22(26)25-24(18-8-3-1-4-9-18)21-13-12-19(27(31)32)16-23(21)28-25/h7,10-13,16,18,28,30H,1-6,8-9,14-15,17H2,(H,31,32)
InChIKeyGOTURCKVDVHTFM-UHFFFAOYSA-N
XLogP6.27
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1H-indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-[2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1H-indole-6-carboxylic acid (CID 141227695) is 3-cyclohexyl-2-[2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-[2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-[2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1H-indole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3cccc(CN4CCCCC4)c3O)[nH]c2c1.
What is the InChIKey of 3-cyclohexyl-2-[2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1H-indole-6-carboxylic acid?
The InChIKey is GOTURCKVDVHTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c30-26-20(17-29-14-5-2-6-15-29)10-7-11-22(26)25-24(18-8-3-1-4-9-18)21-13-12-19(27(31)32)16-23(21)28-25/h7,10-13,16,18,28,30H,1-6,8-9,14-15,17H2,(H,31,32).
What are the key properties of 3-cyclohexyl-2-[2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1H-indole-6-carboxylic acid?
3-cyclohexyl-2-[2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1H-indole-6-carboxylic acid has a molecular weight of 432.56 g/mol, XLogP of 6.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 141227695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).