5-hydroxy-2-(4-methoxyphenyl)-N-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide

C29H31N3O3 — CID 164520764

IUPAC5-hydroxy-2-(4-methoxyphenyl)-N-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(OC)cc2)n(-c2ccccc2)c2ccc(O)c(CN3CCCCC3)c12
InChIInChI=1S/C29H31N3O3/c1-30-29(34)27-26-23(19-31-17-7-4-8-18-31)25(33)16-15-24(26)32(21-9-5-3-6-10-21)28(27)20-11-13-22(35-2)14-12-20/h3,5-6,9-16,33H,4,7-8,17-19H2,1-2H3,(H,30,34)
InChIKeyBXFGTMBLQFPLEH-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.36
Rot. Bonds6

About 5-hydroxy-2-(4-methoxyphenyl)-N-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide

5-hydroxy-2-(4-methoxyphenyl)-N-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide (PubChem CID 164520764) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 5-hydroxy-2-(4-methoxyphenyl)-N-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide.

Molecular Properties

Compound Name5-hydroxy-2-(4-methoxyphenyl)-N-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide
PubChem CID164520764
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name5-hydroxy-2-(4-methoxyphenyl)-N-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(OC)cc2)n(-c2ccccc2)c2ccc(O)c(CN3CCCCC3)c12
InChIInChI=1S/C29H31N3O3/c1-30-29(34)27-26-23(19-31-17-7-4-8-18-31)25(33)16-15-24(26)32(21-9-5-3-6-10-21)28(27)20-11-13-22(35-2)14-12-20/h3,5-6,9-16,33H,4,7-8,17-19H2,1-2H3,(H,30,34)
InChIKeyBXFGTMBLQFPLEH-UHFFFAOYSA-N
XLogP5.36
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-hydroxy-2-(4-methoxyphenyl)-N-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide?
The IUPAC name of 5-hydroxy-2-(4-methoxyphenyl)-N-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide (CID 164520764) is 5-hydroxy-2-(4-methoxyphenyl)-N-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide.
What is the SMILES notation for 5-hydroxy-2-(4-methoxyphenyl)-N-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide?
The canonical SMILES for 5-hydroxy-2-(4-methoxyphenyl)-N-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide is CNC(=O)c1c(-c2ccc(OC)cc2)n(-c2ccccc2)c2ccc(O)c(CN3CCCCC3)c12.
What is the InChIKey of 5-hydroxy-2-(4-methoxyphenyl)-N-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide?
The InChIKey is BXFGTMBLQFPLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-30-29(34)27-26-23(19-31-17-7-4-8-18-31)25(33)16-15-24(26)32(21-9-5-3-6-10-21)28(27)20-11-13-22(35-2)14-12-20/h3,5-6,9-16,33H,4,7-8,17-19H2,1-2H3,(H,30,34).
What are the key properties of 5-hydroxy-2-(4-methoxyphenyl)-N-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide?
5-hydroxy-2-(4-methoxyphenyl)-N-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(4-methoxyphenyl)-N-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide is sourced from PubChem (CID 164520764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).