N-(3-chlorophenyl)-2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C26H22ClN3O2 — CID 53206556

IUPACN-(3-chlorophenyl)-2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2C(C(=O)Nc2cccc(Cl)c2)C1c1cn(C)c2ccccc12
InChIInChI=1S/C26H22ClN3O2/c1-29-15-21(18-10-5-6-13-22(18)29)24-23(25(31)28-17-9-7-8-16(27)14-17)19-11-3-4-12-20(19)26(32)30(24)2/h3-15,23-24H,1-2H3,(H,28,31)
InChIKeyMZKDDTRSFLJGED-UHFFFAOYSA-N
MW443.93 g/mol
LogP5.38
Rot. Bonds3

About N-(3-chlorophenyl)-2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-(3-chlorophenyl)-2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 53206556) has the molecular formula C26H22ClN3O2 and a molecular weight of 443.93 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID53206556
Molecular FormulaC26H22ClN3O2
Molecular Weight443.93 g/mol
Exact Mass443.14
IUPAC NameN-(3-chlorophenyl)-2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2C(C(=O)Nc2cccc(Cl)c2)C1c1cn(C)c2ccccc12
InChIInChI=1S/C26H22ClN3O2/c1-29-15-21(18-10-5-6-13-22(18)29)24-23(25(31)28-17-9-7-8-16(27)14-17)19-11-3-4-12-20(19)26(32)30(24)2/h3-15,23-24H,1-2H3,(H,28,31)
InChIKeyMZKDDTRSFLJGED-UHFFFAOYSA-N
XLogP5.38
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-(1-methylindol-3-yl)-1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 71168881
2-methyl-3-(1-methylindol-3-yl)-N-(4-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 143539954
N-(2,4-dimethoxyphenyl)-2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 53206560
N-butan-2-yl-2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 71169034
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one
CID 71169040
N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 143540075
2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 143540174
4-(4-benzylpiperazine-1-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one
CID 71168944
1-(3-chlorophenyl)-3-(1-methylindol-3-yl)urea
CID 40519573
(3R,4S)-N-(2-bromo-4-methylphenyl)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 94850577
(3S,4S)-N-(3-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51971115
(3S,4S)-3-(2,4-dichlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 125369939

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 53206556) is N-(3-chlorophenyl)-2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CN1C(=O)c2ccccc2C(C(=O)Nc2cccc(Cl)c2)C1c1cn(C)c2ccccc12.
What is the InChIKey of N-(3-chlorophenyl)-2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is MZKDDTRSFLJGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2/c1-29-15-21(18-10-5-6-13-22(18)29)24-23(25(31)28-17-9-7-8-16(27)14-17)19-11-3-4-12-20(19)26(32)30(24)2/h3-15,23-24H,1-2H3,(H,28,31).
What are the key properties of N-(3-chlorophenyl)-2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-(3-chlorophenyl)-2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 443.93 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 53206556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).