1-benzyl-5-hydroxy-2-methyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide

C31H43N3O2 — CID 19844544

IUPAC1-benzyl-5-hydroxy-2-methyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide
SMILESCCCCCCCCNC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)c(CN3CCCCC3)c12
InChIInChI=1S/C31H43N3O2/c1-3-4-5-6-7-12-19-32-31(36)29-24(2)34(22-25-15-10-8-11-16-25)27-17-18-28(35)26(30(27)29)23-33-20-13-9-14-21-33/h8,10-11,15-18,35H,3-7,9,12-14,19-23H2,1-2H3,(H,32,36)
InChIKeyLXRSYTMPDUBHSN-UHFFFAOYSA-N
MW489.70 g/mol
LogP6.78
Rot. Bonds12

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

1-benzyl-5-hydroxy-2-methyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide (PubChem CID 19844544) has the molecular formula C31H43N3O2 and a molecular weight of 489.70 g/mol. Its IUPAC name is 1-benzyl-5-hydroxy-2-methyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-hydroxy-2-methyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide
PubChem CID19844544
Molecular FormulaC31H43N3O2
Molecular Weight489.70 g/mol
Exact Mass489.34
IUPAC Name1-benzyl-5-hydroxy-2-methyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide
SMILESCCCCCCCCNC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)c(CN3CCCCC3)c12
InChIInChI=1S/C31H43N3O2/c1-3-4-5-6-7-12-19-32-31(36)29-24(2)34(22-25-15-10-8-11-16-25)27-17-18-28(35)26(30(27)29)23-33-20-13-9-14-21-33/h8,10-11,15-18,35H,3-7,9,12-14,19-23H2,1-2H3,(H,32,36)
InChIKeyLXRSYTMPDUBHSN-UHFFFAOYSA-N
XLogP6.78
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 56.78
H-Bond Donors ≤ 52
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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Related Compounds

1-hexyl-5-hydroxy-2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide
CID 14625881
N,N-dibutyl-1-hexyl-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide
CID 14625842
N,1-dibutyl-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)-6-propanoylindole-3-carboxamide
CID 14625866
5-hydroxy-2-methyl-1-phenyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)-6-propanoylindole-3-carboxamide;hydrochloride
CID 19844547
1-benzyl-N-pentylpiperidine-4-carboxamide
CID 45011479
N-hexyl-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 19414016
5-hydroxy-2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
CID 7539994
ethyl 5-hydroxy-2-(4-hydroxyphenyl)-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 164520786
4-benzyl-1-ethyl-5-hydroxy-2-methylindole-3-carboxamide
CID 175327218
1-ethyl-4-hydroxy-2-oxo-N-(3-piperidin-1-ylpropyl)quinoline-3-carboxamide
CID 54683762
N-hexyl-2,4,6-trihydroxybenzamide
CID 14837586
4-(azepan-1-ylmethyl)-N-propylbenzamide
CID 43924202

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-hydroxy-2-methyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide?
The IUPAC name of 1-benzyl-5-hydroxy-2-methyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide (CID 19844544) is 1-benzyl-5-hydroxy-2-methyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide.
What is the SMILES notation for 1-benzyl-5-hydroxy-2-methyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide?
The canonical SMILES for 1-benzyl-5-hydroxy-2-methyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide is CCCCCCCCNC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)c(CN3CCCCC3)c12.
What is the InChIKey of 1-benzyl-5-hydroxy-2-methyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide?
The InChIKey is LXRSYTMPDUBHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O2/c1-3-4-5-6-7-12-19-32-31(36)29-24(2)34(22-25-15-10-8-11-16-25)27-17-18-28(35)26(30(27)29)23-33-20-13-9-14-21-33/h8,10-11,15-18,35H,3-7,9,12-14,19-23H2,1-2H3,(H,32,36).
What are the key properties of 1-benzyl-5-hydroxy-2-methyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide?
1-benzyl-5-hydroxy-2-methyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide has a molecular weight of 489.70 g/mol, XLogP of 6.78, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-hydroxy-2-methyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide is sourced from PubChem (CID 19844544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).