5-(4-chlorophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide

C28H36ClN3O2 — CID 92516432

IUPAC5-(4-chlorophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide
SMILESCCN(CC)CCC[C@H](C)NC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2cccc(OC)c2)c1C
InChIInChI=1S/C28H36ClN3O2/c1-6-31(7-2)17-9-10-20(3)30-28(33)26-19-27(22-13-15-23(29)16-14-22)32(21(26)4)24-11-8-12-25(18-24)34-5/h8,11-16,18-20H,6-7,9-10,17H2,1-5H3,(H,30,33)/t20-/m0/s1
InChIKeyBKGBNECRUKROHX-FQEVSTJZSA-N
MW482.07 g/mol
LogP6.36
Rot. Bonds11

About 5-(4-chlorophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide

5-(4-chlorophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide (PubChem CID 92516432) has the molecular formula C28H36ClN3O2 and a molecular weight of 482.07 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide
PubChem CID92516432
Molecular FormulaC28H36ClN3O2
Molecular Weight482.07 g/mol
Exact Mass481.25
IUPAC Name5-(4-chlorophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide
SMILESCCN(CC)CCC[C@H](C)NC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2cccc(OC)c2)c1C
InChIInChI=1S/C28H36ClN3O2/c1-6-31(7-2)17-9-10-20(3)30-28(33)26-19-27(22-13-15-23(29)16-14-22)32(21(26)4)24-11-8-12-25(18-24)34-5/h8,11-16,18-20H,6-7,9-10,17H2,1-5H3,(H,30,33)/t20-/m0/s1
InChIKeyBKGBNECRUKROHX-FQEVSTJZSA-N
XLogP6.36
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.07
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide (CID 92516432) is 5-(4-chlorophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide is CCN(CC)CCC[C@H](C)NC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2cccc(OC)c2)c1C.
What is the InChIKey of 5-(4-chlorophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide?
The InChIKey is BKGBNECRUKROHX-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H36ClN3O2/c1-6-31(7-2)17-9-10-20(3)30-28(33)26-19-27(22-13-15-23(29)16-14-22)32(21(26)4)24-11-8-12-25(18-24)34-5/h8,11-16,18-20H,6-7,9-10,17H2,1-5H3,(H,30,33)/t20-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide?
5-(4-chlorophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide has a molecular weight of 482.07 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 92516432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).