N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C31H32ClN5O2 — CID 143579167

IUPACN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2C(C(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)C1c1c[nH]c2ccccc12
InChIInChI=1S/C31H32ClN5O2/c1-35-29(26-20-34-27-12-5-4-9-23(26)27)28(24-10-2-3-11-25(24)31(35)39)30(38)33-13-14-36-15-17-37(18-16-36)22-8-6-7-21(32)19-22/h2-12,19-20,28-29,34H,13-18H2,1H3,(H,33,38)
InChIKeyVDDTYINFYNUISG-UHFFFAOYSA-N
MW542.08 g/mol
LogP4.67
Rot. Bonds6

About N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 143579167) has the molecular formula C31H32ClN5O2 and a molecular weight of 542.08 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID143579167
Molecular FormulaC31H32ClN5O2
Molecular Weight542.08 g/mol
Exact Mass541.22
IUPAC NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2C(C(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)C1c1c[nH]c2ccccc12
InChIInChI=1S/C31H32ClN5O2/c1-35-29(26-20-34-27-12-5-4-9-23(26)27)28(24-10-2-3-11-25(24)31(35)39)30(38)33-13-14-36-15-17-37(18-16-36)22-8-6-7-21(32)19-22/h2-12,19-20,28-29,34H,13-18H2,1H3,(H,33,38)
InChIKeyVDDTYINFYNUISG-UHFFFAOYSA-N
XLogP4.67
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.08
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 5095801
(13S,13aR)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 98178012
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 46503386
N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 45490449
3-(1H-indol-3-yl)-2-methyl-N-(2-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15999642
4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(1H-indol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one
CID 143579153
N-(2-bromo-4-methylphenyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 71168950
N-(2,3-dimethylcyclohexyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 156601398
(3S,4R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 92656289
(3R,4R)-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 98224618
(3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93020391
3-(1H-indol-3-yl)-2-[2-(4-methylpiperidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 71168875

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 143579167) is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CN1C(=O)c2ccccc2C(C(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)C1c1c[nH]c2ccccc12.
What is the InChIKey of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is VDDTYINFYNUISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5O2/c1-35-29(26-20-34-27-12-5-4-9-23(26)27)28(24-10-2-3-11-25(24)31(35)39)30(38)33-13-14-36-15-17-37(18-16-36)22-8-6-7-21(32)19-22/h2-12,19-20,28-29,34H,13-18H2,1H3,(H,33,38).
What are the key properties of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 542.08 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 143579167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).