4-[1-(3-cyano-4-fluorophenyl)-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(5-fluoro-4-methyl-2-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methoxy-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid

C85H68F2N12O7 — CID 162260888

IUPAC4-[1-(3-cyano-4-fluorophenyl)-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(5-fluoro-4-methyl-2-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methoxy-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
SMILESCC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)c(C#N)c1)C=NC3.COc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)cc3)c3cc4c(cc32)C=NC4)ccn1.Cc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)cc3)c3cc4c(cc32)C=NC4)ncc1F
InChIInChI=1S/C29H21FN4O2.C28H23FN4O2.C28H24N4O3/c1-29(2,9-10-31)27-26(17-3-5-18(6-4-17)28(35)36)23-12-20-15-33-16-21(20)13-25(23)34(27)22-7-8-24(30)19(11-22)14-32;1-16-10-24(32-15-22(16)29)33-23-12-20-14-31-13-19(20)11-21(23)25(26(33)28(2,3)8-9-30)17-4-6-18(7-5-17)27(34)35;1-28(2,9-10-29)26-25(17-4-6-18(7-5-17)27(33)34)22-12-19-15-30-16-20(19)13-23(22)32(26)21-8-11-31-24(14-21)35-3/h3-8,11-13,16H,9,15H2,1-2H3,(H,35,36);4-7,10-12,14-15H,8,13H2,1-3H3,(H,34,35);4-8,11-14,16H,9,15H2,1-3H3,(H,33,34)
InChIKeyZZFSZWUOGSJUPX-UHFFFAOYSA-N
MW1407.55 g/mol
LogP17.62
Rot. Bonds16

About 4-[1-(3-cyano-4-fluorophenyl)-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(5-fluoro-4-methyl-2-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methoxy-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid

4-[1-(3-cyano-4-fluorophenyl)-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(5-fluoro-4-methyl-2-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methoxy-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (PubChem CID 162260888) has the molecular formula C85H68F2N12O7 and a molecular weight of 1407.55 g/mol. Its IUPAC name is 4-[1-(3-cyano-4-fluorophenyl)-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(5-fluoro-4-methyl-2-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methoxy-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(3-cyano-4-fluorophenyl)-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(5-fluoro-4-methyl-2-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methoxy-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
PubChem CID162260888
Molecular FormulaC85H68F2N12O7
Molecular Weight1407.55 g/mol
Exact Mass1406.53
IUPAC Name4-[1-(3-cyano-4-fluorophenyl)-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(5-fluoro-4-methyl-2-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methoxy-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
SMILESCC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)c(C#N)c1)C=NC3.COc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)cc3)c3cc4c(cc32)C=NC4)ccn1.Cc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)cc3)c3cc4c(cc32)C=NC4)ncc1F
InChIInChI=1S/C29H21FN4O2.C28H23FN4O2.C28H24N4O3/c1-29(2,9-10-31)27-26(17-3-5-18(6-4-17)28(35)36)23-12-20-15-33-16-21(20)13-25(23)34(27)22-7-8-24(30)19(11-22)14-32;1-16-10-24(32-15-22(16)29)33-23-12-20-14-31-13-19(20)11-21(23)25(26(33)28(2,3)8-9-30)17-4-6-18(7-5-17)27(34)35;1-28(2,9-10-29)26-25(17-4-6-18(7-5-17)27(33)34)22-12-19-15-30-16-20(19)13-23(22)32(26)21-8-11-31-24(14-21)35-3/h3-8,11-13,16H,9,15H2,1-2H3,(H,35,36);4-7,10-12,14-15H,8,13H2,1-3H3,(H,34,35);4-8,11-14,16H,9,15H2,1-3H3,(H,33,34)
InChIKeyZZFSZWUOGSJUPX-UHFFFAOYSA-N
XLogP17.62
TPSA293.94 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001407.55
LogP ≤ 517.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 4-[1-(3-cyano-4-fluorophenyl)-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(5-fluoro-4-methyl-2-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methoxy-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-cyano-4-fluorophenyl)-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(5-fluoro-4-methyl-2-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methoxy-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(3-cyano-4-fluorophenyl)-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(5-fluoro-4-methyl-2-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methoxy-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (CID 162260888) is 4-[1-(3-cyano-4-fluorophenyl)-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(5-fluoro-4-methyl-2-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methoxy-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(3-cyano-4-fluorophenyl)-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(5-fluoro-4-methyl-2-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methoxy-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(3-cyano-4-fluorophenyl)-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(5-fluoro-4-methyl-2-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methoxy-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is CC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)c(C#N)c1)C=NC3.COc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)cc3)c3cc4c(cc32)C=NC4)ccn1.Cc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)cc3)c3cc4c(cc32)C=NC4)ncc1F.
What is the InChIKey of 4-[1-(3-cyano-4-fluorophenyl)-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(5-fluoro-4-methyl-2-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methoxy-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The InChIKey is ZZFSZWUOGSJUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN4O2.C28H23FN4O2.C28H24N4O3/c1-29(2,9-10-31)27-26(17-3-5-18(6-4-17)28(35)36)23-12-20-15-33-16-21(20)13-25(23)34(27)22-7-8-24(30)19(11-22)14-32;1-16-10-24(32-15-22(16)29)33-23-12-20-14-31-13-19(20)11-21(23)25(26(33)28(2,3)8-9-30)17-4-6-18(7-5-17)27(34)35;1-28(2,9-10-29)26-25(17-4-6-18(7-5-17)27(33)34)22-12-19-15-30-16-20(19)13-23(22)32(26)21-8-11-31-24(14-21)35-3/h3-8,11-13,16H,9,15H2,1-2H3,(H,35,36);4-7,10-12,14-15H,8,13H2,1-3H3,(H,34,35);4-8,11-14,16H,9,15H2,1-3H3,(H,33,34).
What are the key properties of 4-[1-(3-cyano-4-fluorophenyl)-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(5-fluoro-4-methyl-2-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methoxy-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
4-[1-(3-cyano-4-fluorophenyl)-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(5-fluoro-4-methyl-2-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methoxy-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid has a molecular weight of 1407.55 g/mol, XLogP of 17.62, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-cyano-4-fluorophenyl)-2-(1-cyano-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(5-fluoro-4-methyl-2-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methoxy-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is sourced from PubChem (CID 162260888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).