1-(1H-benzimidazol-2-yl)-3-(2-chloro-4-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one

C23H22ClN5O — CID 30328455

IUPAC1-(1H-benzimidazol-2-yl)-3-(2-chloro-4-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCc1ccc(Nc2nn(-c3nc4ccccc4[nH]3)c3c2C(=O)CC(C)(C)C3)c(Cl)c1
InChIInChI=1S/C23H22ClN5O/c1-13-8-9-15(14(24)10-13)25-21-20-18(11-23(2,3)12-19(20)30)29(28-21)22-26-16-6-4-5-7-17(16)27-22/h4-10H,11-12H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyMFPQCFVMIUHHEU-UHFFFAOYSA-N
MW419.92 g/mol
LogP5.61
Rot. Bonds3

About 1-(1H-benzimidazol-2-yl)-3-(2-chloro-4-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one

1-(1H-benzimidazol-2-yl)-3-(2-chloro-4-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one (PubChem CID 30328455) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-3-(2-chloro-4-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)-3-(2-chloro-4-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one
PubChem CID30328455
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name1-(1H-benzimidazol-2-yl)-3-(2-chloro-4-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCc1ccc(Nc2nn(-c3nc4ccccc4[nH]3)c3c2C(=O)CC(C)(C)C3)c(Cl)c1
InChIInChI=1S/C23H22ClN5O/c1-13-8-9-15(14(24)10-13)25-21-20-18(11-23(2,3)12-19(20)30)29(28-21)22-26-16-6-4-5-7-17(16)27-22/h4-10H,11-12H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyMFPQCFVMIUHHEU-UHFFFAOYSA-N
XLogP5.61
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.92
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-3-(2-chloro-4-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 1-(1H-benzimidazol-2-yl)-3-(2-chloro-4-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one (CID 30328455) is 1-(1H-benzimidazol-2-yl)-3-(2-chloro-4-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-3-(2-chloro-4-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)-3-(2-chloro-4-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one is Cc1ccc(Nc2nn(-c3nc4ccccc4[nH]3)c3c2C(=O)CC(C)(C)C3)c(Cl)c1.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)-3-(2-chloro-4-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The InChIKey is MFPQCFVMIUHHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O/c1-13-8-9-15(14(24)10-13)25-21-20-18(11-23(2,3)12-19(20)30)29(28-21)22-26-16-6-4-5-7-17(16)27-22/h4-10H,11-12H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of 1-(1H-benzimidazol-2-yl)-3-(2-chloro-4-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one?
1-(1H-benzimidazol-2-yl)-3-(2-chloro-4-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one has a molecular weight of 419.92 g/mol, XLogP of 5.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)-3-(2-chloro-4-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 30328455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).