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

C113H89F4N13O10 — CID 158492955

IUPAC4-[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
SMILESCCC1(c2c(-c3cnn(C(C)(C)C(=O)O)c3)c3cc4c(cc3n2-c2ccc(F)cc2)C=NC4)COC1.N#CCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4c(cc3n2-c2ccc(F)cc2)C=NC4)CC1.N#CCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4c(cc3n2-c2ccc(F)cc2)C=NC4)CCC1.N#CCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4c(cc3n2-c2ccc(F)cc2)C=NC4)COC1
InChIInChI=1S/C29H22FN3O2.C28H27FN4O3.C28H20FN3O3.C28H20FN3O2/c30-22-6-8-23(9-7-22)33-25-15-21-17-32-16-20(21)14-24(25)26(18-2-4-19(5-3-18)28(34)35)27(33)29(12-13-31)10-1-11-29;1-4-28(15-36-16-28)25-24(19-13-31-32(14-19)27(2,3)26(34)35)22-9-17-11-30-12-18(17)10-23(22)33(25)21-7-5-20(29)6-8-21;29-21-5-7-22(8-6-21)32-24-12-20-14-31-13-19(20)11-23(24)25(17-1-3-18(4-2-17)27(33)34)26(32)28(9-10-30)15-35-16-28;29-21-5-7-22(8-6-21)32-24-14-20-16-31-15-19(20)13-23(24)25(26(32)28(9-10-28)11-12-30)17-1-3-18(4-2-17)27(33)34/h2-9,14-15,17H,1,10-12,16H2,(H,34,35);5-10,12-14H,4,11,15-16H2,1-3H3,(H,34,35);1-8,11-12,14H,9,13,15-16H2,(H,33,34);1-8,13-14,16H,9-11,15H2,(H,33,34)
InChIKeyHIXRWJJUNOYCFW-UHFFFAOYSA-N
MW1865.03 g/mol
LogP22.73
Rot. Bonds21

About 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

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 (PubChem CID 158492955) has the molecular formula C113H89F4N13O10 and a molecular weight of 1865.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID158492955
Molecular FormulaC113H89F4N13O10
Molecular Weight1865.03 g/mol
Exact Mass1863.68
IUPAC Name4-[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
SMILESCCC1(c2c(-c3cnn(C(C)(C)C(=O)O)c3)c3cc4c(cc3n2-c2ccc(F)cc2)C=NC4)COC1.N#CCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4c(cc3n2-c2ccc(F)cc2)C=NC4)CC1.N#CCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4c(cc3n2-c2ccc(F)cc2)C=NC4)CCC1.N#CCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4c(cc3n2-c2ccc(F)cc2)C=NC4)COC1
InChIInChI=1S/C29H22FN3O2.C28H27FN4O3.C28H20FN3O3.C28H20FN3O2/c30-22-6-8-23(9-7-22)33-25-15-21-17-32-16-20(21)14-24(25)26(18-2-4-19(5-3-18)28(34)35)27(33)29(12-13-31)10-1-11-29;1-4-28(15-36-16-28)25-24(19-13-31-32(14-19)27(2,3)26(34)35)22-9-17-11-30-12-18(17)10-23(22)33(25)21-7-5-20(29)6-8-21;29-21-5-7-22(8-6-21)32-24-12-20-14-31-13-19(20)11-23(24)25(17-1-3-18(4-2-17)27(33)34)26(32)28(9-10-30)15-35-16-28;29-21-5-7-22(8-6-21)32-24-14-20-16-31-15-19(20)13-23(24)25(26(32)28(9-10-28)11-12-30)17-1-3-18(4-2-17)27(33)34/h2-9,14-15,17H,1,10-12,16H2,(H,34,35);5-10,12-14H,4,11,15-16H2,1-3H3,(H,34,35);1-8,11-12,14H,9,13,15-16H2,(H,33,34);1-8,13-14,16H,9-11,15H2,(H,33,34)
InChIKeyHIXRWJJUNOYCFW-UHFFFAOYSA-N
XLogP22.73
TPSA326.01 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001865.03
LogP ≤ 522.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze 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 with MolForge

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Related Compounds

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-(cyanomethyl)cyclobutyl]-1-[(2-fluorophenyl)methyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 158346579
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
methyl 4-[2-[1-(cyanomethyl)cyclobutyl]-7-fluoro-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoate
CID 157439483
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]-7-fluoro-1-(3-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 158778606
4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 157357377
4-[1-(4-fluorophenyl)-2-(2-hydroxy-1-methoxybutan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 159142490
4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(3-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155317900
methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(4-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoate
CID 155318335
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-(1-cyano-2-methylpropan-2-yl)-1-(oxetan-3-ylmethyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 157497153

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(c2c(-c3cnn(C(C)(C)C(=O)O)c3)c3cc4c(cc3n2-c2ccc(F)cc2)C=NC4)COC1.N#CCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4c(cc3n2-c2ccc(F)cc2)C=NC4)CC1.N#CCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4c(cc3n2-c2ccc(F)cc2)C=NC4)CCC1.N#CCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4c(cc3n2-c2ccc(F)cc2)C=NC4)COC1.
What is the InChIKey of 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?
The InChIKey is HIXRWJJUNOYCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN3O2.C28H27FN4O3.C28H20FN3O3.C28H20FN3O2/c30-22-6-8-23(9-7-22)33-25-15-21-17-32-16-20(21)14-24(25)26(18-2-4-19(5-3-18)28(34)35)27(33)29(12-13-31)10-1-11-29;1-4-28(15-36-16-28)25-24(19-13-31-32(14-19)27(2,3)26(34)35)22-9-17-11-30-12-18(17)10-23(22)33(25)21-7-5-20(29)6-8-21;29-21-5-7-22(8-6-21)32-24-12-20-14-31-13-19(20)11-23(24)25(17-1-3-18(4-2-17)27(33)34)26(32)28(9-10-30)15-35-16-28;29-21-5-7-22(8-6-21)32-24-14-20-16-31-15-19(20)13-23(24)25(26(32)28(9-10-28)11-12-30)17-1-3-18(4-2-17)27(33)34/h2-9,14-15,17H,1,10-12,16H2,(H,34,35);5-10,12-14H,4,11,15-16H2,1-3H3,(H,34,35);1-8,11-12,14H,9,13,15-16H2,(H,33,34);1-8,13-14,16H,9-11,15H2,(H,33,34).
What are the key properties of 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?
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 has a molecular weight of 1865.03 g/mol, XLogP of 22.73, 21 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158492955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).