3-(3-chloro-4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridazino[4,5-b]indol-4-one

C30H28ClN5O4 — CID 46254771

IUPAC3-(3-chloro-4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridazino[4,5-b]indol-4-one
SMILESCOc1ccc(N2CCN(C(=O)c3nn(-c4ccc(OC)c(Cl)c4)c(=O)c4c3c3ccccc3n4C)CC2)cc1
InChIInChI=1S/C30H28ClN5O4/c1-33-24-7-5-4-6-22(24)26-27(32-36(30(38)28(26)33)20-10-13-25(40-3)23(31)18-20)29(37)35-16-14-34(15-17-35)19-8-11-21(39-2)12-9-19/h4-13,18H,14-17H2,1-3H3
InChIKeyALYLITWYPJWNBV-UHFFFAOYSA-N
MW558.04 g/mol
LogP4.51
Rot. Bonds5

About 3-(3-chloro-4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridazino[4,5-b]indol-4-one

3-(3-chloro-4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridazino[4,5-b]indol-4-one (PubChem CID 46254771) has the molecular formula C30H28ClN5O4 and a molecular weight of 558.04 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridazino[4,5-b]indol-4-one
PubChem CID46254771
Molecular FormulaC30H28ClN5O4
Molecular Weight558.04 g/mol
Exact Mass557.18
IUPAC Name3-(3-chloro-4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridazino[4,5-b]indol-4-one
SMILESCOc1ccc(N2CCN(C(=O)c3nn(-c4ccc(OC)c(Cl)c4)c(=O)c4c3c3ccccc3n4C)CC2)cc1
InChIInChI=1S/C30H28ClN5O4/c1-33-24-7-5-4-6-22(24)26-27(32-36(30(38)28(26)33)20-10-13-25(40-3)23(31)18-20)29(37)35-16-14-34(15-17-35)19-8-11-21(39-2)12-9-19/h4-13,18H,14-17H2,1-3H3
InChIKeyALYLITWYPJWNBV-UHFFFAOYSA-N
XLogP4.51
TPSA81.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.04
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-4-methoxyphenyl)-5-methyl-1-(morpholine-4-carbonyl)pyridazino[4,5-b]indol-4-one
CID 20858123
3-(3-chloro-4-methoxyphenyl)-1-(4-ethylpiperazine-1-carbonyl)-5-methylpyridazino[4,5-b]indol-4-one
CID 20858120
1-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one
CID 20856060
5-methyl-3-(4-methylphenyl)-1-(4-phenylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one
CID 20856106
N-[3-(azepan-1-yl)propyl]-3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 20858127
1-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one
CID 20855993
3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridazino[4,5-b]indole-1-carboxamide
CID 20858176
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 20856055
N-(5-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 20856022
7-chloro-3-(4-chlorophenyl)-5-methyl-1-(4-methylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one
CID 10227077
2-(4-methoxyphenyl)-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 53008450
N-benzyl-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 6619574

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridazino[4,5-b]indol-4-one?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridazino[4,5-b]indol-4-one (CID 46254771) is 3-(3-chloro-4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridazino[4,5-b]indol-4-one?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridazino[4,5-b]indol-4-one is COc1ccc(N2CCN(C(=O)c3nn(-c4ccc(OC)c(Cl)c4)c(=O)c4c3c3ccccc3n4C)CC2)cc1.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridazino[4,5-b]indol-4-one?
The InChIKey is ALYLITWYPJWNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O4/c1-33-24-7-5-4-6-22(24)26-27(32-36(30(38)28(26)33)20-10-13-25(40-3)23(31)18-20)29(37)35-16-14-34(15-17-35)19-8-11-21(39-2)12-9-19/h4-13,18H,14-17H2,1-3H3.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridazino[4,5-b]indol-4-one?
3-(3-chloro-4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridazino[4,5-b]indol-4-one has a molecular weight of 558.04 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 46254771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).