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

C30H23F2N3O3 — CID 158778607

IUPAC4-[2-[1-(cyanomethyl)cyclobutyl]-4-fluoro-1-(3-fluoro-5-methoxyphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
SMILESCOc1cc(F)cc(-n2c(C3(CC#N)CCC3)c(-c3ccc(C(=O)O)cc3)c3c(F)c4c(cc32)C=NC4)c1
InChIInChI=1S/C30H23F2N3O3/c1-38-22-13-20(31)12-21(14-22)35-24-11-19-15-34-16-23(19)27(32)26(24)25(17-3-5-18(6-4-17)29(36)37)28(35)30(9-10-33)7-2-8-30/h3-6,11-15H,2,7-9,16H2,1H3,(H,36,37)
InChIKeyJQZBZOFTHAAJRH-UHFFFAOYSA-N
MW511.53 g/mol
LogP6.55
Rot. Bonds6

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

4-[2-[1-(cyanomethyl)cyclobutyl]-4-fluoro-1-(3-fluoro-5-methoxyphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (PubChem CID 158778607) has the molecular formula C30H23F2N3O3 and a molecular weight of 511.53 g/mol. Its IUPAC name is 4-[2-[1-(cyanomethyl)cyclobutyl]-4-fluoro-1-(3-fluoro-5-methoxyphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-(cyanomethyl)cyclobutyl]-4-fluoro-1-(3-fluoro-5-methoxyphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
PubChem CID158778607
Molecular FormulaC30H23F2N3O3
Molecular Weight511.53 g/mol
Exact Mass511.17
IUPAC Name4-[2-[1-(cyanomethyl)cyclobutyl]-4-fluoro-1-(3-fluoro-5-methoxyphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
SMILESCOc1cc(F)cc(-n2c(C3(CC#N)CCC3)c(-c3ccc(C(=O)O)cc3)c3c(F)c4c(cc32)C=NC4)c1
InChIInChI=1S/C30H23F2N3O3/c1-38-22-13-20(31)12-21(14-22)35-24-11-19-15-34-16-23(19)27(32)26(24)25(17-3-5-18(6-4-17)29(36)37)28(35)30(9-10-33)7-2-8-30/h3-6,11-15H,2,7-9,16H2,1H3,(H,36,37)
InChIKeyJQZBZOFTHAAJRH-UHFFFAOYSA-N
XLogP6.55
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(cyanomethyl)cyclobutyl]-4-fluoro-1-(3-fluoro-5-methoxyphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The IUPAC name of 4-[2-[1-(cyanomethyl)cyclobutyl]-4-fluoro-1-(3-fluoro-5-methoxyphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (CID 158778607) is 4-[2-[1-(cyanomethyl)cyclobutyl]-4-fluoro-1-(3-fluoro-5-methoxyphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-[1-(cyanomethyl)cyclobutyl]-4-fluoro-1-(3-fluoro-5-methoxyphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[2-[1-(cyanomethyl)cyclobutyl]-4-fluoro-1-(3-fluoro-5-methoxyphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is COc1cc(F)cc(-n2c(C3(CC#N)CCC3)c(-c3ccc(C(=O)O)cc3)c3c(F)c4c(cc32)C=NC4)c1.
What is the InChIKey of 4-[2-[1-(cyanomethyl)cyclobutyl]-4-fluoro-1-(3-fluoro-5-methoxyphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The InChIKey is JQZBZOFTHAAJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F2N3O3/c1-38-22-13-20(31)12-21(14-22)35-24-11-19-15-34-16-23(19)27(32)26(24)25(17-3-5-18(6-4-17)29(36)37)28(35)30(9-10-33)7-2-8-30/h3-6,11-15H,2,7-9,16H2,1H3,(H,36,37).
What are the key properties of 4-[2-[1-(cyanomethyl)cyclobutyl]-4-fluoro-1-(3-fluoro-5-methoxyphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
4-[2-[1-(cyanomethyl)cyclobutyl]-4-fluoro-1-(3-fluoro-5-methoxyphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid has a molecular weight of 511.53 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(cyanomethyl)cyclobutyl]-4-fluoro-1-(3-fluoro-5-methoxyphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is sourced from PubChem (CID 158778607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).