N-ethyl-5,9-dimethyl-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide

C28H26N4O2 — CID 87055362

IUPACN-ethyl-5,9-dimethyl-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide
SMILESCCN(C(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1c(C)cccc1n2C)c1ccccc1
InChIInChI=1S/C28H26N4O2/c1-5-31(20-11-7-6-8-12-20)27(33)25-24-23-19(3)10-9-13-22(23)30(4)26(24)28(34)32(29-25)21-16-14-18(2)15-17-21/h6-17H,5H2,1-4H3
InChIKeyJQGPGKOXJJQSKR-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.16
Rot. Bonds4

About N-ethyl-5,9-dimethyl-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide

N-ethyl-5,9-dimethyl-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide (PubChem CID 87055362) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-ethyl-5,9-dimethyl-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-5,9-dimethyl-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide
PubChem CID87055362
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC NameN-ethyl-5,9-dimethyl-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide
SMILESCCN(C(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1c(C)cccc1n2C)c1ccccc1
InChIInChI=1S/C28H26N4O2/c1-5-31(20-11-7-6-8-12-20)27(33)25-24-23-19(3)10-9-13-22(23)30(4)26(24)28(34)32(29-25)21-16-14-18(2)15-17-21/h6-17H,5H2,1-4H3
InChIKeyJQGPGKOXJJQSKR-UHFFFAOYSA-N
XLogP5.16
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5,9-dimethyl-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide?
The IUPAC name of N-ethyl-5,9-dimethyl-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide (CID 87055362) is N-ethyl-5,9-dimethyl-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide.
What is the SMILES notation for N-ethyl-5,9-dimethyl-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide?
The canonical SMILES for N-ethyl-5,9-dimethyl-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide is CCN(C(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1c(C)cccc1n2C)c1ccccc1.
What is the InChIKey of N-ethyl-5,9-dimethyl-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide?
The InChIKey is JQGPGKOXJJQSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2/c1-5-31(20-11-7-6-8-12-20)27(33)25-24-23-19(3)10-9-13-22(23)30(4)26(24)28(34)32(29-25)21-16-14-18(2)15-17-21/h6-17H,5H2,1-4H3.
What are the key properties of N-ethyl-5,9-dimethyl-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide?
N-ethyl-5,9-dimethyl-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5,9-dimethyl-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide is sourced from PubChem (CID 87055362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).