4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(3-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid

C29H21F2N3O2 — CID 158778606

IUPAC4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(3-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
SMILESN#CCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4c(cc3n2-c2cccc(F)c2)C(F)=NC4)CCC1
InChIInChI=1S/C29H21F2N3O2/c30-20-3-1-4-21(14-20)34-24-15-22-19(16-33-27(22)31)13-23(24)25(17-5-7-18(8-6-17)28(35)36)26(34)29(11-12-32)9-2-10-29/h1,3-8,13-15H,2,9-11,16H2,(H,35,36)
InChIKeyWVHZDRXXCVJDEV-UHFFFAOYSA-N
MW481.50 g/mol
LogP6.70
Rot. Bonds5

About 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(3-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid

4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(3-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (PubChem CID 158778606) has the molecular formula C29H21F2N3O2 and a molecular weight of 481.50 g/mol. Its IUPAC name is 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(3-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(3-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
PubChem CID158778606
Molecular FormulaC29H21F2N3O2
Molecular Weight481.50 g/mol
Exact Mass481.16
IUPAC Name4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(3-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
SMILESN#CCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4c(cc3n2-c2cccc(F)c2)C(F)=NC4)CCC1
InChIInChI=1S/C29H21F2N3O2/c30-20-3-1-4-21(14-20)34-24-15-22-19(16-33-27(22)31)13-23(24)25(17-5-7-18(8-6-17)28(35)36)26(34)29(11-12-32)9-2-10-29/h1,3-8,13-15H,2,9-11,16H2,(H,35,36)
InChIKeyWVHZDRXXCVJDEV-UHFFFAOYSA-N
XLogP6.70
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoate
CID 157439483
4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(3-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155317900
4-[2-[1-(cyanomethyl)cyclobutyl]-4-fluoro-1-(3-fluoro-5-methoxyphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 158778607
4-[2-[1-(cyanomethyl)cyclobutyl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-[1-(cyanomethyl)cyclopropyl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-[3-(cyanomethyl)oxetan-3-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;2-[4-[2-(3-ethyloxetan-3-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanoic acid
CID 158492955
methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(4-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoate
CID 155318335
4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 160972460
3-fluoro-4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methylbenzoic acid
CID 162081820
4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclopentyl]indol-3-yl]benzoic acid
CID 156878644
4-[[[1-[(3-fluorophenyl)methyl]cyclobutyl]amino]methyl]benzoic acid
CID 122033086
4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-methylphosphinic acid
CID 161379250
4-[2-[(3-fluorophenyl)methyl]-2-methyl-3,4-dihydrochromen-8-yl]benzoic acid
CID 132765561
4-[5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285051

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(3-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The IUPAC name of 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(3-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (CID 158778606) is 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(3-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(3-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(3-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is N#CCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4c(cc3n2-c2cccc(F)c2)C(F)=NC4)CCC1.
What is the InChIKey of 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(3-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The InChIKey is WVHZDRXXCVJDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N3O2/c30-20-3-1-4-21(14-20)34-24-15-22-19(16-33-27(22)31)13-23(24)25(17-5-7-18(8-6-17)28(35)36)26(34)29(11-12-32)9-2-10-29/h1,3-8,13-15H,2,9-11,16H2,(H,35,36).
What are the key properties of 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(3-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(3-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid has a molecular weight of 481.50 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(3-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is sourced from PubChem (CID 158778606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).