4-[1-(4-fluorophenyl)-2-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]imidazolidine-2,4-dione

C84H70F3N9O9 — CID 157140594

IUPAC4-[1-(4-fluorophenyl)-2-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]imidazolidine-2,4-dione
SMILESCC(C)(CO)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.O=C(O)c1ccc(-c2c(C3(CO)CCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.O=C1NC(=O)C(c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5c(cc34)CN=C5)cc2)N1
InChIInChI=1S/C30H25FN4O3.C28H23FN2O3.C26H22FN3O3/c31-22-5-7-23(8-6-22)35-25-14-21-16-32-15-20(21)13-24(25)26(28(35)19-9-11-38-12-10-19)17-1-3-18(4-2-17)27-29(36)34-30(37)33-27;29-21-6-8-22(9-7-21)31-24-13-20-15-30-14-19(20)12-23(24)25(26(31)28(16-32)10-1-11-28)17-2-4-18(5-3-17)27(33)34;1-26(2,14-31)24-23(15-3-5-16(6-4-15)25(32)33)20-12-21-17(13-28-29-21)11-22(20)30(24)19-9-7-18(27)8-10-19/h1-8,13-14,16,19,27H,9-12,15H2,(H2,33,34,36,37);2-9,12-13,15,32H,1,10-11,14,16H2,(H,33,34);3-13,31H,14H2,1-2H3,(H,28,29)(H,32,33)
InChIKeyAKDIPONTARWAEC-UHFFFAOYSA-N
MW1406.53 g/mol
LogP15.91
Rot. Bonds14

About 4-[1-(4-fluorophenyl)-2-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]imidazolidine-2,4-dione

4-[1-(4-fluorophenyl)-2-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]imidazolidine-2,4-dione (PubChem CID 157140594) has the molecular formula C84H70F3N9O9 and a molecular weight of 1406.53 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-2-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-2-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]imidazolidine-2,4-dione
PubChem CID157140594
Molecular FormulaC84H70F3N9O9
Molecular Weight1406.53 g/mol
Exact Mass1405.52
IUPAC Name4-[1-(4-fluorophenyl)-2-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]imidazolidine-2,4-dione
SMILESCC(C)(CO)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.O=C(O)c1ccc(-c2c(C3(CO)CCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.O=C1NC(=O)C(c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5c(cc34)CN=C5)cc2)N1
InChIInChI=1S/C30H25FN4O3.C28H23FN2O3.C26H22FN3O3/c31-22-5-7-23(8-6-22)35-25-14-21-16-32-15-20(21)13-24(25)26(28(35)19-9-11-38-12-10-19)17-1-3-18(4-2-17)27-29(36)34-30(37)33-27;29-21-6-8-22(9-7-21)31-24-13-20-15-30-14-19(20)12-23(24)25(26(31)28(16-32)10-1-11-28)17-2-4-18(5-3-17)27(33)34;1-26(2,14-31)24-23(15-3-5-16(6-4-15)25(32)33)20-12-21-17(13-28-29-21)11-22(20)30(24)19-9-7-18(27)8-10-19/h1-8,13-14,16,19,27H,9-12,15H2,(H2,33,34,36,37);2-9,12-13,15,32H,1,10-11,14,16H2,(H,33,34);3-13,31H,14H2,1-2H3,(H,28,29)(H,32,33)
InChIKeyAKDIPONTARWAEC-UHFFFAOYSA-N
XLogP15.91
TPSA250.68 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001406.53
LogP ≤ 515.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 4-[1-(4-fluorophenyl)-2-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]imidazolidine-2,4-dione with MolForge

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Related Compounds

5-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]-1H-pyrimidine-2,4-dione;1,1,1,3,3,3-hexafluoro-2-[4-[[5-(6-methyl-2-pyridinyl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol;1-[(4-propan-2-ylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole;4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]cyclobutan-1-ol
CID 160688018
2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methylbenzoic acid;2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylphenyl]acetic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)benzoic acid
CID 161149682
2-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid
CID 157201183
benzyl 5-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate;benzyl 5-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)indazole-1-carboxylate;2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methylbenzamide;(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoic acid;hydrochloride
CID 157317711
7-(4-dimethylphosphorylphenyl)-5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3S,5R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(6-oxopiperidin-3-yl)benzamide
CID 157383469
4-[5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(3-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 157406910
4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoic acid;4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid
CID 157492274
4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(2S,3S)-2-methyl-4-oxoazetidin-3-yl]benzamide;[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone;[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 157677644
N-(2,3-dihydroxypropyl)-4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide;4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide;1-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-4-(4-methylpiperazin-1-yl)butan-1-one
CID 157726371
4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 158008644
5,5-dimethyl-4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-7-carboxylic acid;5,5-dimethyl-N-[(3S)-oxolan-3-yl]-4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-7-carboxamide;(3S)-oxolan-3-amine
CID 158054953
5,5-dimethyl-4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-7-carboxylic acid;5,5-dimethyl-N-(oxolan-3-yl)-4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-7-carboxamide;(3S)-oxolan-3-amine
CID 158054954

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-2-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]imidazolidine-2,4-dione?
The IUPAC name of 4-[1-(4-fluorophenyl)-2-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]imidazolidine-2,4-dione (CID 157140594) is 4-[1-(4-fluorophenyl)-2-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-2-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 4-[1-(4-fluorophenyl)-2-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]imidazolidine-2,4-dione is CC(C)(CO)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.O=C(O)c1ccc(-c2c(C3(CO)CCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.O=C1NC(=O)C(c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5c(cc34)CN=C5)cc2)N1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-2-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]imidazolidine-2,4-dione?
The InChIKey is AKDIPONTARWAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O3.C28H23FN2O3.C26H22FN3O3/c31-22-5-7-23(8-6-22)35-25-14-21-16-32-15-20(21)13-24(25)26(28(35)19-9-11-38-12-10-19)17-1-3-18(4-2-17)27-29(36)34-30(37)33-27;29-21-6-8-22(9-7-21)31-24-13-20-15-30-14-19(20)12-23(24)25(26(31)28(16-32)10-1-11-28)17-2-4-18(5-3-17)27(33)34;1-26(2,14-31)24-23(15-3-5-16(6-4-15)25(32)33)20-12-21-17(13-28-29-21)11-22(20)30(24)19-9-7-18(27)8-10-19/h1-8,13-14,16,19,27H,9-12,15H2,(H2,33,34,36,37);2-9,12-13,15,32H,1,10-11,14,16H2,(H,33,34);3-13,31H,14H2,1-2H3,(H,28,29)(H,32,33).
What are the key properties of 4-[1-(4-fluorophenyl)-2-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]imidazolidine-2,4-dione?
4-[1-(4-fluorophenyl)-2-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]imidazolidine-2,4-dione has a molecular weight of 1406.53 g/mol, XLogP of 15.91, 14 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-2-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 157140594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).