3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-cyclopenta[f]indol-3-yl]benzoic acid;1-[4-[5-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone

C90H83F3N8O8 — CID 159186717

IUPAC3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-cyclopenta[f]indol-3-yl]benzoic acid;1-[4-[5-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5c(cc34)CN=C5)cn2)CC1.COc1cc(OC)cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)c1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CC=C4)cc1
InChIInChI=1S/C32H32FN5O2.C29H27FN2O3.C29H24FNO3/c1-21(39)36-10-12-37(13-11-36)30-7-2-23(20-35-30)31-28-16-24-18-34-19-25(24)17-29(28)38(27-5-3-26(33)4-6-27)32(31)22-8-14-40-15-9-22;1-33-24-11-19(12-25(15-24)34-2)28-26-13-20-16-31-17-21(20)14-27(26)32(23-5-3-22(30)4-6-23)29(28)18-7-9-35-10-8-18;30-23-8-10-24(11-9-23)31-26-17-22-3-1-2-21(22)16-25(26)27(28(31)19-12-14-34-15-13-19)18-4-6-20(7-5-18)29(32)33/h2-7,16-17,19-20,22H,8-15,18H2,1H3;3-6,11-15,17-18H,7-10,16H2,1-2H3;1,3-11,16-17,19H,2,12-15H2,(H,32,33)
InChIKeyKNOUTDROMVUIPC-UHFFFAOYSA-N
MW1461.70 g/mol
LogP18.20
Rot. Bonds13

About 3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-cyclopenta[f]indol-3-yl]benzoic acid;1-[4-[5-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone

3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-cyclopenta[f]indol-3-yl]benzoic acid;1-[4-[5-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 159186717) has the molecular formula C90H83F3N8O8 and a molecular weight of 1461.70 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-cyclopenta[f]indol-3-yl]benzoic acid;1-[4-[5-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-cyclopenta[f]indol-3-yl]benzoic acid;1-[4-[5-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID159186717
Molecular FormulaC90H83F3N8O8
Molecular Weight1461.70 g/mol
Exact Mass1460.63
IUPAC Name3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-cyclopenta[f]indol-3-yl]benzoic acid;1-[4-[5-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5c(cc34)CN=C5)cn2)CC1.COc1cc(OC)cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)c1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CC=C4)cc1
InChIInChI=1S/C32H32FN5O2.C29H27FN2O3.C29H24FNO3/c1-21(39)36-10-12-37(13-11-36)30-7-2-23(20-35-30)31-28-16-24-18-34-19-25(24)17-29(28)38(27-5-3-26(33)4-6-27)32(31)22-8-14-40-15-9-22;1-33-24-11-19(12-25(15-24)34-2)28-26-13-20-16-31-17-21(20)14-27(26)32(23-5-3-22(30)4-6-23)29(28)18-7-9-35-10-8-18;30-23-8-10-24(11-9-23)31-26-17-22-3-1-2-21(22)16-25(26)27(28(31)19-12-14-34-15-13-19)18-4-6-20(7-5-18)29(32)33/h2-7,16-17,19-20,22H,8-15,18H2,1H3;3-6,11-15,17-18H,7-10,16H2,1-2H3;1,3-11,16-17,19H,2,12-15H2,(H,32,33)
InChIKeyKNOUTDROMVUIPC-UHFFFAOYSA-N
XLogP18.20
TPSA159.40 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001461.70
LogP ≤ 518.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-cyclopenta[f]indol-3-yl]benzoic acid;1-[4-[5-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

7-(3,5-dimethoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;1-[4-[5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 159182272
3-(4-fluoro-3-methoxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;1-(4-fluorophenyl)-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[5-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-pyridinyl]morpholine
CID 160286784
5-[8-[[3,5-Diethoxy-4-(4-methylphenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carboxylic acid;6-[8-[[3,5-diethoxy-4-(4-methylphenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carboxylic acid;4-[8-[[3-ethoxy-4-(3-fluoro-5-methyl-2-pyridinyl)-5-methylphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;methane
CID 160924995
3-[8-[[3,5-Diethoxy-4-(4-methylphenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzamide;5-[8-[[3,5-diethoxy-4-(4-methylphenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carboxylic acid;6-[8-[[3,5-diethoxy-4-(4-methylphenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carboxylic acid;4-[8-[[3-ethoxy-4-(3-fluoro-5-methyl-2-pyridinyl)-5-methylphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid
CID 162232127
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
4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3,5-dimethoxybenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;(2-tert-butylphenyl)methanol;(4-tert-butylphenyl)methanol;N-(4-tert-butylphenyl)-N-pyridin-2-ylpyridin-2-amine;2,2-dimethyl-1-phenylpropan-1-one;2-(2,2-dimethylpropyl)isoindole-1,3-dione;methyl 4-tert-butylbenzoate
CID 165015866

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-cyclopenta[f]indol-3-yl]benzoic acid;1-[4-[5-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-cyclopenta[f]indol-3-yl]benzoic acid;1-[4-[5-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 159186717) is 3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-cyclopenta[f]indol-3-yl]benzoic acid;1-[4-[5-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-cyclopenta[f]indol-3-yl]benzoic acid;1-[4-[5-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-cyclopenta[f]indol-3-yl]benzoic acid;1-[4-[5-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5c(cc34)CN=C5)cn2)CC1.COc1cc(OC)cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)c1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CC=C4)cc1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-cyclopenta[f]indol-3-yl]benzoic acid;1-[4-[5-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is KNOUTDROMVUIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O2.C29H27FN2O3.C29H24FNO3/c1-21(39)36-10-12-37(13-11-36)30-7-2-23(20-35-30)31-28-16-24-18-34-19-25(24)17-29(28)38(27-5-3-26(33)4-6-27)32(31)22-8-14-40-15-9-22;1-33-24-11-19(12-25(15-24)34-2)28-26-13-20-16-31-17-21(20)14-27(26)32(23-5-3-22(30)4-6-23)29(28)18-7-9-35-10-8-18;30-23-8-10-24(11-9-23)31-26-17-22-3-1-2-21(22)16-25(26)27(28(31)19-12-14-34-15-13-19)18-4-6-20(7-5-18)29(32)33/h2-7,16-17,19-20,22H,8-15,18H2,1H3;3-6,11-15,17-18H,7-10,16H2,1-2H3;1,3-11,16-17,19H,2,12-15H2,(H,32,33).
What are the key properties of 3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-cyclopenta[f]indol-3-yl]benzoic acid;1-[4-[5-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-cyclopenta[f]indol-3-yl]benzoic acid;1-[4-[5-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 1461.70 g/mol, XLogP of 18.20, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-cyclopenta[f]indol-3-yl]benzoic acid;1-[4-[5-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 159186717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).