5-hydroxy-2-methyl-1-phenyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)-6-propanoylindole-3-carboxamide;hydrochloride

C33H38ClN3O3 — CID 19844547

IUPAC5-hydroxy-2-methyl-1-phenyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)-6-propanoylindole-3-carboxamide;hydrochloride
SMILESCCC(=O)c1cc2c(c(CN3CCCCC3)c1O)c(C(=O)NCCc1ccccc1)c(C)n2-c1ccccc1.Cl
InChIInChI=1S/C33H37N3O3.ClH/c1-3-29(37)26-21-28-31(27(32(26)38)22-35-19-11-6-12-20-35)30(23(2)36(28)25-15-9-5-10-16-25)33(39)34-18-17-24-13-7-4-8-14-24;/h4-5,7-10,13-16,21,38H,3,6,11-12,17-20,22H2,1-2H3,(H,34,39);1H
InChIKeyNGLIRPUBKFHIMH-UHFFFAOYSA-N
MW560.14 g/mol
LogP6.62
Rot. Bonds9

About 5-hydroxy-2-methyl-1-phenyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)-6-propanoylindole-3-carboxamide;hydrochloride

5-hydroxy-2-methyl-1-phenyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)-6-propanoylindole-3-carboxamide;hydrochloride (PubChem CID 19844547) has the molecular formula C33H38ClN3O3 and a molecular weight of 560.14 g/mol. Its IUPAC name is 5-hydroxy-2-methyl-1-phenyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)-6-propanoylindole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-hydroxy-2-methyl-1-phenyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)-6-propanoylindole-3-carboxamide;hydrochloride
PubChem CID19844547
Molecular FormulaC33H38ClN3O3
Molecular Weight560.14 g/mol
Exact Mass559.26
IUPAC Name5-hydroxy-2-methyl-1-phenyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)-6-propanoylindole-3-carboxamide;hydrochloride
SMILESCCC(=O)c1cc2c(c(CN3CCCCC3)c1O)c(C(=O)NCCc1ccccc1)c(C)n2-c1ccccc1.Cl
InChIInChI=1S/C33H37N3O3.ClH/c1-3-29(37)26-21-28-31(27(32(26)38)22-35-19-11-6-12-20-35)30(23(2)36(28)25-15-9-5-10-16-25)33(39)34-18-17-24-13-7-4-8-14-24;/h4-5,7-10,13-16,21,38H,3,6,11-12,17-20,22H2,1-2H3,(H,34,39);1H
InChIKeyNGLIRPUBKFHIMH-UHFFFAOYSA-N
XLogP6.62
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.14
LogP ≤ 56.62
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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Related Compounds

N,1-dibutyl-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)-6-propanoylindole-3-carboxamide
CID 14625866
ethyl 6-bromo-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 1253698
1-benzyl-5-hydroxy-2-methyl-N-octyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide
CID 19844544
5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)-N-pyridin-4-ylindole-3-carboxamide
CID 14625874
ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 10481289
ethyl 6-bromo-1-(4-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 10029188
N-(2-piperidin-1-ylethyl)-2-propanoylbenzamide
CID 170276492
5-methyl-1-phenyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 11098783
1-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-phenylethanone
CID 30858765
2,4-dihydroxy-N-(2-phenylethyl)-1-(4-piperidin-1-ylphenyl)pyrrole-3-carboxamide
CID 91074763
ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 164520780
5-methyl-1,3-diphenyl-N-(2-piperidin-1-ylethyl)pyrazole-4-carboxamide
CID 4016241

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methyl-1-phenyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)-6-propanoylindole-3-carboxamide;hydrochloride?
The IUPAC name of 5-hydroxy-2-methyl-1-phenyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)-6-propanoylindole-3-carboxamide;hydrochloride (CID 19844547) is 5-hydroxy-2-methyl-1-phenyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)-6-propanoylindole-3-carboxamide;hydrochloride.
What is the SMILES notation for 5-hydroxy-2-methyl-1-phenyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)-6-propanoylindole-3-carboxamide;hydrochloride?
The canonical SMILES for 5-hydroxy-2-methyl-1-phenyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)-6-propanoylindole-3-carboxamide;hydrochloride is CCC(=O)c1cc2c(c(CN3CCCCC3)c1O)c(C(=O)NCCc1ccccc1)c(C)n2-c1ccccc1.Cl.
What is the InChIKey of 5-hydroxy-2-methyl-1-phenyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)-6-propanoylindole-3-carboxamide;hydrochloride?
The InChIKey is NGLIRPUBKFHIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O3.ClH/c1-3-29(37)26-21-28-31(27(32(26)38)22-35-19-11-6-12-20-35)30(23(2)36(28)25-15-9-5-10-16-25)33(39)34-18-17-24-13-7-4-8-14-24;/h4-5,7-10,13-16,21,38H,3,6,11-12,17-20,22H2,1-2H3,(H,34,39);1H.
What are the key properties of 5-hydroxy-2-methyl-1-phenyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)-6-propanoylindole-3-carboxamide;hydrochloride?
5-hydroxy-2-methyl-1-phenyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)-6-propanoylindole-3-carboxamide;hydrochloride has a molecular weight of 560.14 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methyl-1-phenyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)-6-propanoylindole-3-carboxamide;hydrochloride is sourced from PubChem (CID 19844547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).