4-[2-(1-cyano-2-methylpropan-2-yl)-1-(oxetan-3-ylmethyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid

C26H25N3O3 — CID 157497153

IUPAC4-[2-(1-cyano-2-methylpropan-2-yl)-1-(oxetan-3-ylmethyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
SMILESCC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1CC1COC1)C=NC3
InChIInChI=1S/C26H25N3O3/c1-26(2,7-8-27)24-23(17-3-5-18(6-4-17)25(30)31)21-9-19-11-28-12-20(19)10-22(21)29(24)13-16-14-32-15-16/h3-6,9-10,12,16H,7,11,13-15H2,1-2H3,(H,30,31)
InChIKeyBXYXDJMHAXFLDL-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.78
Rot. Bonds6

About 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(oxetan-3-ylmethyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid

4-[2-(1-cyano-2-methylpropan-2-yl)-1-(oxetan-3-ylmethyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (PubChem CID 157497153) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(oxetan-3-ylmethyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1-cyano-2-methylpropan-2-yl)-1-(oxetan-3-ylmethyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
PubChem CID157497153
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name4-[2-(1-cyano-2-methylpropan-2-yl)-1-(oxetan-3-ylmethyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
SMILESCC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1CC1COC1)C=NC3
InChIInChI=1S/C26H25N3O3/c1-26(2,7-8-27)24-23(17-3-5-18(6-4-17)25(30)31)21-9-19-11-28-12-20(19)10-22(21)29(24)13-16-14-32-15-16/h3-6,9-10,12,16H,7,11,13-15H2,1-2H3,(H,30,31)
InChIKeyBXYXDJMHAXFLDL-UHFFFAOYSA-N
XLogP4.78
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-benzyl-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 160913493
2-[4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanoic acid
CID 158042042
4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 157357377
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-[1-(4-fluorophenyl)-2-(2-hydroxy-1-methoxybutan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 159142490
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
4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid
CID 168755196
2-[4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanamide
CID 157297964
4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methylphenyl)-7-hydroxyindol-1-yl]benzoic acid
CID 168755178
4-[4-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-6-fluoroindol-3-yl]benzoic acid
CID 156878952
5-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid
CID 157293236
4-[2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid
CID 168755109

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(oxetan-3-ylmethyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The IUPAC name of 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(oxetan-3-ylmethyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (CID 157497153) is 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(oxetan-3-ylmethyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(oxetan-3-ylmethyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(oxetan-3-ylmethyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is CC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1CC1COC1)C=NC3.
What is the InChIKey of 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(oxetan-3-ylmethyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The InChIKey is BXYXDJMHAXFLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-26(2,7-8-27)24-23(17-3-5-18(6-4-17)25(30)31)21-9-19-11-28-12-20(19)10-22(21)29(24)13-16-14-32-15-16/h3-6,9-10,12,16H,7,11,13-15H2,1-2H3,(H,30,31).
What are the key properties of 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(oxetan-3-ylmethyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
4-[2-(1-cyano-2-methylpropan-2-yl)-1-(oxetan-3-ylmethyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid has a molecular weight of 427.50 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(oxetan-3-ylmethyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is sourced from PubChem (CID 157497153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).