ethane;4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-methylbenzoic acid

C29H30FNO4 — CID 156878639

IUPACethane;4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-methylbenzoic acid
SMILESCC.Cc1cc(C(=O)O)ccc1-c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cccc(O)c12
InChIInChI=1S/C27H24FNO4.C2H6/c1-16-15-18(27(31)32)5-10-21(16)24-25-22(3-2-4-23(25)30)29(20-8-6-19(28)7-9-20)26(24)17-11-13-33-14-12-17;1-2/h2-10,15,17,30H,11-14H2,1H3,(H,31,32);1-2H3
InChIKeyFIRFGTMBJTVUCR-UHFFFAOYSA-N
MW475.56 g/mol
LogP7.07
Rot. Bonds4

About ethane;4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-methylbenzoic acid

ethane;4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-methylbenzoic acid (PubChem CID 156878639) has the molecular formula C29H30FNO4 and a molecular weight of 475.56 g/mol. Its IUPAC name is ethane;4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Nameethane;4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-methylbenzoic acid
PubChem CID156878639
Molecular FormulaC29H30FNO4
Molecular Weight475.56 g/mol
Exact Mass475.22
IUPAC Nameethane;4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-methylbenzoic acid
SMILESCC.Cc1cc(C(=O)O)ccc1-c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cccc(O)c12
InChIInChI=1S/C27H24FNO4.C2H6/c1-16-15-18(27(31)32)5-10-21(16)24-25-22(3-2-4-23(25)30)29(20-8-6-19(28)7-9-20)26(24)17-11-13-33-14-12-17;1-2/h2-10,15,17,30H,11-14H2,1H3,(H,31,32);1-2H3
InChIKeyFIRFGTMBJTVUCR-UHFFFAOYSA-N
XLogP7.07
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156879214
3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878299
3-fluoro-4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 166780301
4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878251
2-[6-chloro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 175876417
3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878877
2-[1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 168860870
3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-4-hydroxybenzoic acid
CID 166780112
1-(4-fluorophenyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(oxan-4-yl)indol-4-ol
CID 156878859
3-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156879244
4-[2-(1-acetylpyrrolidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156879403
4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 160972460

Frequently Asked Questions

What is the IUPAC name of ethane;4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-methylbenzoic acid?
The IUPAC name of ethane;4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-methylbenzoic acid (CID 156878639) is ethane;4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-methylbenzoic acid.
What is the SMILES notation for ethane;4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-methylbenzoic acid?
The canonical SMILES for ethane;4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-methylbenzoic acid is CC.Cc1cc(C(=O)O)ccc1-c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cccc(O)c12.
What is the InChIKey of ethane;4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-methylbenzoic acid?
The InChIKey is FIRFGTMBJTVUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO4.C2H6/c1-16-15-18(27(31)32)5-10-21(16)24-25-22(3-2-4-23(25)30)29(20-8-6-19(28)7-9-20)26(24)17-11-13-33-14-12-17;1-2/h2-10,15,17,30H,11-14H2,1H3,(H,31,32);1-2H3.
What are the key properties of ethane;4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-methylbenzoic acid?
ethane;4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-methylbenzoic acid has a molecular weight of 475.56 g/mol, XLogP of 7.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-methylbenzoic acid is sourced from PubChem (CID 156878639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).