N-(5-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide

C27H23ClN4O3 — CID 20856022

IUPACN-(5-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)N(C)c3cc(Cl)ccc3C)c3c4ccccc4n(C)c3c2=O)cc1
InChIInChI=1S/C27H23ClN4O3/c1-16-9-10-17(28)15-22(16)31(3)26(33)24-23-20-7-5-6-8-21(20)30(2)25(23)27(34)32(29-24)18-11-13-19(35-4)14-12-18/h5-15H,1-4H3
InChIKeyJEGYFZIAINMCNL-UHFFFAOYSA-N
MW486.96 g/mol
LogP5.12
Rot. Bonds4

About N-(5-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide

N-(5-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide (PubChem CID 20856022) has the molecular formula C27H23ClN4O3 and a molecular weight of 486.96 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
PubChem CID20856022
Molecular FormulaC27H23ClN4O3
Molecular Weight486.96 g/mol
Exact Mass486.15
IUPAC NameN-(5-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)N(C)c3cc(Cl)ccc3C)c3c4ccccc4n(C)c3c2=O)cc1
InChIInChI=1S/C27H23ClN4O3/c1-16-9-10-17(28)15-22(16)31(3)26(33)24-23-20-7-5-6-8-21(20)30(2)25(23)27(34)32(29-24)18-11-13-19(35-4)14-12-18/h5-15H,1-4H3
InChIKeyJEGYFZIAINMCNL-UHFFFAOYSA-N
XLogP5.12
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.96
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide (CID 20856022) is N-(5-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide is COc1ccc(-n2nc(C(=O)N(C)c3cc(Cl)ccc3C)c3c4ccccc4n(C)c3c2=O)cc1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The InChIKey is JEGYFZIAINMCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O3/c1-16-9-10-17(28)15-22(16)31(3)26(33)24-23-20-7-5-6-8-21(20)30(2)25(23)27(34)32(29-24)18-11-13-19(35-4)14-12-18/h5-15H,1-4H3.
What are the key properties of N-(5-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide?
N-(5-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide has a molecular weight of 486.96 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide is sourced from PubChem (CID 20856022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).