(E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid

C21H19F2NO3 — CID 156877388

IUPAC(E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid
SMILESCc1cc(-n2c(C(C)C)c(/C=C/C(=O)O)c3cc(O)c(F)cc32)ccc1F
InChIInChI=1S/C21H19F2NO3/c1-11(2)21-14(5-7-20(26)27)15-9-19(25)17(23)10-18(15)24(21)13-4-6-16(22)12(3)8-13/h4-11,25H,1-3H3,(H,26,27)/b7-5+
InChIKeyYHFDQEVCXSRPKM-FNORWQNLSA-N
MW371.38 g/mol
LogP5.14
Rot. Bonds4

About (E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid

(E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid (PubChem CID 156877388) has the molecular formula C21H19F2NO3 and a molecular weight of 371.38 g/mol. Its IUPAC name is (E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid
PubChem CID156877388
Molecular FormulaC21H19F2NO3
Molecular Weight371.38 g/mol
Exact Mass371.13
IUPAC Name(E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid
SMILESCc1cc(-n2c(C(C)C)c(/C=C/C(=O)O)c3cc(O)c(F)cc32)ccc1F
InChIInChI=1S/C21H19F2NO3/c1-11(2)21-14(5-7-20(26)27)15-9-19(25)17(23)10-18(15)24(21)13-4-6-16(22)12(3)8-13/h4-11,25H,1-3H3,(H,26,27)/b7-5+
InChIKeyYHFDQEVCXSRPKM-FNORWQNLSA-N
XLogP5.14
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.38
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-methoxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid
CID 156877547
3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]propanoic acid
CID 156877155
5-(3,4-difluorophenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid
CID 146486286
(E)-3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoic acid
CID 146486277
(E)-3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]prop-2-enoic acid
CID 146486331
4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]benzoic acid
CID 156878493
3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid
CID 146486351
3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-N-propan-2-ylazetidine-1-sulfonamide
CID 169303411
(2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
CID 166782505
3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
CID 166782427
1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-5-ol
CID 156877251
1-(4-fluoro-3-methylphenyl)-3-[3-(hydroxymethyl)cyclobutyl]-2-propan-2-ylindol-5-ol
CID 156877324

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid (CID 156877388) is (E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid is Cc1cc(-n2c(C(C)C)c(/C=C/C(=O)O)c3cc(O)c(F)cc32)ccc1F.
What is the InChIKey of (E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid?
The InChIKey is YHFDQEVCXSRPKM-FNORWQNLSA-N. The full InChI is InChI=1S/C21H19F2NO3/c1-11(2)21-14(5-7-20(26)27)15-9-19(25)17(23)10-18(15)24(21)13-4-6-16(22)12(3)8-13/h4-11,25H,1-3H3,(H,26,27)/b7-5+.
What are the key properties of (E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid?
(E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid has a molecular weight of 371.38 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 156877388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).