N-(4-chlorophenyl)-N,5-dimethyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide

C26H21ClN4O2 — CID 15999115

IUPACN-(4-chlorophenyl)-N,5-dimethyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
SMILESCc1ccc(-n2nc(C(=O)N(C)c3ccc(Cl)cc3)c3c4ccccc4n(C)c3c2=O)cc1
InChIInChI=1S/C26H21ClN4O2/c1-16-8-12-19(13-9-16)31-26(33)24-22(20-6-4-5-7-21(20)30(24)3)23(28-31)25(32)29(2)18-14-10-17(27)11-15-18/h4-15H,1-3H3
InChIKeyYJWBIWJYMNNWOZ-UHFFFAOYSA-N
MW456.93 g/mol
LogP5.12
Rot. Bonds3

About N-(4-chlorophenyl)-N,5-dimethyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide

N-(4-chlorophenyl)-N,5-dimethyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide (PubChem CID 15999115) has the molecular formula C26H21ClN4O2 and a molecular weight of 456.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N,5-dimethyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N,5-dimethyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
PubChem CID15999115
Molecular FormulaC26H21ClN4O2
Molecular Weight456.93 g/mol
Exact Mass456.14
IUPAC NameN-(4-chlorophenyl)-N,5-dimethyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
SMILESCc1ccc(-n2nc(C(=O)N(C)c3ccc(Cl)cc3)c3c4ccccc4n(C)c3c2=O)cc1
InChIInChI=1S/C26H21ClN4O2/c1-16-8-12-19(13-9-16)31-26(33)24-22(20-6-4-5-7-21(20)30(24)3)23(28-31)25(32)29(2)18-14-10-17(27)11-15-18/h4-15H,1-3H3
InChIKeyYJWBIWJYMNNWOZ-UHFFFAOYSA-N
XLogP5.12
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 20856022
N-ethyl-5-methyl-3-(4-methylphenyl)-4-oxo-N-pyrimidin-4-ylpyridazino[4,5-b]indole-1-carboxamide
CID 134392299
5-methyl-3-(4-methylphenyl)-1-(4-phenylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one
CID 20856106
8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid
CID 57216606
(2E,3E)-5-chloro-2-ethylidene-3-[[5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carbonyl]amino]hexa-3,5-dienoic acid
CID 144728474
N-benzyl-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 6619574
N-ethyl-5,9-dimethyl-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide
CID 87055362
5-methyl-3-(4-methylphenyl)-4-oxo-N-(4-phenylbutan-2-yl)pyridazino[4,5-b]indole-1-carboxamide
CID 6622017
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 15999118
N-(1,3-benzodioxol-5-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 15994399
N-(3-ethylphenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 15992704
3-(4-chlorophenyl)-N,N-dimethyl-4-oxophthalazine-1-carboxamide
CID 2805926

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N,5-dimethyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-N,5-dimethyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide (CID 15999115) is N-(4-chlorophenyl)-N,5-dimethyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-N,5-dimethyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-N,5-dimethyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide is Cc1ccc(-n2nc(C(=O)N(C)c3ccc(Cl)cc3)c3c4ccccc4n(C)c3c2=O)cc1.
What is the InChIKey of N-(4-chlorophenyl)-N,5-dimethyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The InChIKey is YJWBIWJYMNNWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O2/c1-16-8-12-19(13-9-16)31-26(33)24-22(20-6-4-5-7-21(20)30(24)3)23(28-31)25(32)29(2)18-14-10-17(27)11-15-18/h4-15H,1-3H3.
What are the key properties of N-(4-chlorophenyl)-N,5-dimethyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide?
N-(4-chlorophenyl)-N,5-dimethyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide has a molecular weight of 456.93 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N,5-dimethyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide is sourced from PubChem (CID 15999115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).