1-hexyl-5-hydroxy-N,2-dimethyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide

C31H51N3O2 — CID 19844554

IUPAC1-hexyl-5-hydroxy-N,2-dimethyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide
SMILESCCCCCCCCN(C)C(=O)c1c(C)n(CCCCCC)c2ccc(O)c(CN3CCCCC3)c12
InChIInChI=1S/C31H51N3O2/c1-5-7-9-11-12-14-20-32(4)31(36)29-25(3)34(23-17-10-8-6-2)27-18-19-28(35)26(30(27)29)24-33-21-15-13-16-22-33/h18-19,35H,5-17,20-24H2,1-4H3
InChIKeyMOFUYZBIHZQEFY-UHFFFAOYSA-N
MW497.77 g/mol
LogP7.65
Rot. Bonds15

About 1-hexyl-5-hydroxy-N,2-dimethyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide

1-hexyl-5-hydroxy-N,2-dimethyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide (PubChem CID 19844554) has the molecular formula C31H51N3O2 and a molecular weight of 497.77 g/mol. Its IUPAC name is 1-hexyl-5-hydroxy-N,2-dimethyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide.

Molecular Properties

Compound Name1-hexyl-5-hydroxy-N,2-dimethyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide
PubChem CID19844554
Molecular FormulaC31H51N3O2
Molecular Weight497.77 g/mol
Exact Mass497.40
IUPAC Name1-hexyl-5-hydroxy-N,2-dimethyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide
SMILESCCCCCCCCN(C)C(=O)c1c(C)n(CCCCCC)c2ccc(O)c(CN3CCCCC3)c12
InChIInChI=1S/C31H51N3O2/c1-5-7-9-11-12-14-20-32(4)31(36)29-25(3)34(23-17-10-8-6-2)27-18-19-28(35)26(30(27)29)24-33-21-15-13-16-22-33/h18-19,35H,5-17,20-24H2,1-4H3
InChIKeyMOFUYZBIHZQEFY-UHFFFAOYSA-N
XLogP7.65
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.77
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-5-hydroxy-N,2-dimethyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide?
The IUPAC name of 1-hexyl-5-hydroxy-N,2-dimethyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide (CID 19844554) is 1-hexyl-5-hydroxy-N,2-dimethyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide.
What is the SMILES notation for 1-hexyl-5-hydroxy-N,2-dimethyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide?
The canonical SMILES for 1-hexyl-5-hydroxy-N,2-dimethyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide is CCCCCCCCN(C)C(=O)c1c(C)n(CCCCCC)c2ccc(O)c(CN3CCCCC3)c12.
What is the InChIKey of 1-hexyl-5-hydroxy-N,2-dimethyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide?
The InChIKey is MOFUYZBIHZQEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N3O2/c1-5-7-9-11-12-14-20-32(4)31(36)29-25(3)34(23-17-10-8-6-2)27-18-19-28(35)26(30(27)29)24-33-21-15-13-16-22-33/h18-19,35H,5-17,20-24H2,1-4H3.
What are the key properties of 1-hexyl-5-hydroxy-N,2-dimethyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide?
1-hexyl-5-hydroxy-N,2-dimethyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide has a molecular weight of 497.77 g/mol, XLogP of 7.65, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5-hydroxy-N,2-dimethyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide is sourced from PubChem (CID 19844554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).