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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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).