3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid

C30H27ClFN3O3 — CID 155285152

IUPAC3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)c1c(-c2ccc(C(=O)O)cc2Cl)c2cc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C30H27ClFN3O3/c1-16(2)27-26(21-11-6-17(28(36)37)12-23(21)31)22-14-24-18(15-33-35(24)29(38)30(3,4)5)13-25(22)34(27)20-9-7-19(32)8-10-20/h6-16H,1-5H3,(H,36,37)
InChIKeyTVSMJHMJSHQJJH-UHFFFAOYSA-N
MW532.02 g/mol
LogP7.95
Rot. Bonds4

About 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid

3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155285152) has the molecular formula C30H27ClFN3O3 and a molecular weight of 532.02 g/mol. Its IUPAC name is 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155285152
Molecular FormulaC30H27ClFN3O3
Molecular Weight532.02 g/mol
Exact Mass531.17
IUPAC Name3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)c1c(-c2ccc(C(=O)O)cc2Cl)c2cc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C30H27ClFN3O3/c1-16(2)27-26(21-11-6-17(28(36)37)12-23(21)31)22-14-24-18(15-33-35(24)29(38)30(3,4)5)13-25(22)34(27)20-9-7-19(32)8-10-20/h6-16H,1-5H3,(H,36,37)
InChIKeyTVSMJHMJSHQJJH-UHFFFAOYSA-N
XLogP7.95
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.02
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;3-chloro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2-chloro-4-methoxycarbonylphenyl)boronic acid;1-[5-(4-fluorophenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;heptaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-octatriacontayne;methane;methyl 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate;hydroxide
CID 159972725
4-chloro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155318021
[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl] 3-methoxybenzoate
CID 175951405
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid
CID 155318007
methyl 4-[6-bromo-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
CID 155285090
4-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]benzoic acid
CID 175593198
methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3,3,4,5,5-pentadeuteriooxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate
CID 155640257
1-[7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
CID 155285122
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid
CID 155285185
methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methoxyphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate
CID 168754541
4-[5-(3,4-difluorophenyl)-1-(2,2-dimethylpropanoyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclohexane-1-carbonitrile
CID 166558790
3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-7-iodopyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile
CID 155285199

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155285152) is 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid is CC(C)c1c(-c2ccc(C(=O)O)cc2Cl)c2cc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1ccc(F)cc1.
What is the InChIKey of 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is TVSMJHMJSHQJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN3O3/c1-16(2)27-26(21-11-6-17(28(36)37)12-23(21)31)22-14-24-18(15-33-35(24)29(38)30(3,4)5)13-25(22)34(27)20-9-7-19(32)8-10-20/h6-16H,1-5H3,(H,36,37).
What are the key properties of 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid?
3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 532.02 g/mol, XLogP of 7.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155285152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).