4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid

C78H65F3N6O6S — CID 157342628

IUPAC4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid
SMILESCC(C)c1c(-c2ccc(C(=O)O)s2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.CC(C)c1c(-c2cccc(CC(=O)O)c2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.Cc1cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)ccc1C(=O)O
InChIInChI=1S/2C27H23FN2O2.C24H19FN2O2S/c1-15(2)26-25(17-4-9-22(27(31)32)16(3)10-17)23-11-18-13-29-14-19(18)12-24(23)30(26)21-7-5-20(28)6-8-21;1-16(2)27-26(18-5-3-4-17(10-18)11-25(31)32)23-12-19-14-29-15-20(19)13-24(23)30(27)22-8-6-21(28)7-9-22;1-13(2)23-22(20-7-8-21(30-20)24(28)29)18-9-14-11-26-12-15(14)10-19(18)27(23)17-5-3-16(25)4-6-17/h4-12,14-15H,13H2,1-3H3,(H,31,32);3-10,12-13,15-16H,11,14H2,1-2H3,(H,31,32);3-10,12-13H,11H2,1-2H3,(H,28,29)
InChIKeyBGORGGFSDZLLJP-UHFFFAOYSA-N
MW1271.47 g/mol
LogP18.87
Rot. Bonds13

About 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid

4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid (PubChem CID 157342628) has the molecular formula C78H65F3N6O6S and a molecular weight of 1271.47 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid
PubChem CID157342628
Molecular FormulaC78H65F3N6O6S
Molecular Weight1271.47 g/mol
Exact Mass1270.46
IUPAC Name4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid
SMILESCC(C)c1c(-c2ccc(C(=O)O)s2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.CC(C)c1c(-c2cccc(CC(=O)O)c2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.Cc1cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)ccc1C(=O)O
InChIInChI=1S/2C27H23FN2O2.C24H19FN2O2S/c1-15(2)26-25(17-4-9-22(27(31)32)16(3)10-17)23-11-18-13-29-14-19(18)12-24(23)30(26)21-7-5-20(28)6-8-21;1-16(2)27-26(18-5-3-4-17(10-18)11-25(31)32)23-12-19-14-29-15-20(19)13-24(23)30(27)22-8-6-21(28)7-9-22;1-13(2)23-22(20-7-8-21(30-20)24(28)29)18-9-14-11-26-12-15(14)10-19(18)27(23)17-5-3-16(25)4-6-17/h4-12,14-15H,13H2,1-3H3,(H,31,32);3-10,12-13,15-16H,11,14H2,1-2H3,(H,31,32);3-10,12-13H,11H2,1-2H3,(H,28,29)
InChIKeyBGORGGFSDZLLJP-UHFFFAOYSA-N
XLogP18.87
TPSA163.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001271.47
LogP ≤ 518.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid (CID 157342628) is 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid is CC(C)c1c(-c2ccc(C(=O)O)s2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.CC(C)c1c(-c2cccc(CC(=O)O)c2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.Cc1cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)ccc1C(=O)O.
What is the InChIKey of 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid?
The InChIKey is BGORGGFSDZLLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H23FN2O2.C24H19FN2O2S/c1-15(2)26-25(17-4-9-22(27(31)32)16(3)10-17)23-11-18-13-29-14-19(18)12-24(23)30(26)21-7-5-20(28)6-8-21;1-16(2)27-26(18-5-3-4-17(10-18)11-25(31)32)23-12-19-14-29-15-20(19)13-24(23)30(27)22-8-6-21(28)7-9-22;1-13(2)23-22(20-7-8-21(30-20)24(28)29)18-9-14-11-26-12-15(14)10-19(18)27(23)17-5-3-16(25)4-6-17/h4-12,14-15H,13H2,1-3H3,(H,31,32);3-10,12-13,15-16H,11,14H2,1-2H3,(H,31,32);3-10,12-13H,11H2,1-2H3,(H,28,29).
What are the key properties of 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid?
4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid has a molecular weight of 1271.47 g/mol, XLogP of 18.87, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 157342628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).