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

C22H21F2NO3 — CID 156877547

IUPAC(E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-methoxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid
SMILESCOc1cc2c(/C=C/C(=O)O)c(C(C)C)n(-c3ccc(F)c(C)c3)c2cc1F
InChIInChI=1S/C22H21F2NO3/c1-12(2)22-15(6-8-21(26)27)16-10-20(28-4)18(24)11-19(16)25(22)14-5-7-17(23)13(3)9-14/h5-12H,1-4H3,(H,26,27)/b8-6+
InChIKeyDTLMPVXSHKZQTR-SOFGYWHQSA-N
MW385.41 g/mol
LogP5.45
Rot. Bonds5

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

(E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-methoxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid (PubChem CID 156877547) has the molecular formula C22H21F2NO3 and a molecular weight of 385.41 g/mol. Its IUPAC name is (E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-methoxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-methoxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid
PubChem CID156877547
Molecular FormulaC22H21F2NO3
Molecular Weight385.41 g/mol
Exact Mass385.15
IUPAC Name(E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-methoxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid
SMILESCOc1cc2c(/C=C/C(=O)O)c(C(C)C)n(-c3ccc(F)c(C)c3)c2cc1F
InChIInChI=1S/C22H21F2NO3/c1-12(2)22-15(6-8-21(26)27)16-10-20(28-4)18(24)11-19(16)25(22)14-5-7-17(23)13(3)9-14/h5-12H,1-4H3,(H,26,27)/b8-6+
InChIKeyDTLMPVXSHKZQTR-SOFGYWHQSA-N
XLogP5.45
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.41
LogP ≤ 55.45
H-Bond Donors ≤ 51
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-hydroxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid
CID 156877388
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
3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]propanoic acid
CID 156877155
1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-4-methoxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid
CID 156879398
(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)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
CID 166782427
(E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 23143267
3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid
CID 146486351
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
3-(2-fluoro-6-methoxyphenyl)prop-2-enoic acid
CID 53401642

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-methoxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-methoxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid (CID 156877547) is (E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-methoxy-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-methoxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-methoxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid is COc1cc2c(/C=C/C(=O)O)c(C(C)C)n(-c3ccc(F)c(C)c3)c2cc1F.
What is the InChIKey of (E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-methoxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid?
The InChIKey is DTLMPVXSHKZQTR-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H21F2NO3/c1-12(2)22-15(6-8-21(26)27)16-10-20(28-4)18(24)11-19(16)25(22)14-5-7-17(23)13(3)9-14/h5-12H,1-4H3,(H,26,27)/b8-6+.
What are the key properties of (E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-methoxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid?
(E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-methoxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid has a molecular weight of 385.41 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 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-methoxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 156877547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).