1-[2-(3-fluorophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C17H20FNO3 — CID 119169456

IUPAC1-[2-(3-fluorophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)Cc1cccc(F)c1
InChIInChI=1S/C17H20FNO3/c18-13-6-3-4-11(8-13)9-16(20)19-14-7-2-1-5-12(14)10-15(19)17(21)22/h3-4,6,8,12,14-15H,1-2,5,7,9-10H2,(H,21,22)
InChIKeyGVEMXPOEDPBWLG-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.61
Rot. Bonds3

About 1-[2-(3-fluorophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[2-(3-fluorophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119169456) has the molecular formula C17H20FNO3 and a molecular weight of 305.35 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119169456
Molecular FormulaC17H20FNO3
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Name1-[2-(3-fluorophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)Cc1cccc(F)c1
InChIInChI=1S/C17H20FNO3/c18-13-6-3-4-11(8-13)9-16(20)19-14-7-2-1-5-12(14)10-15(19)17(21)22/h3-4,6,8,12,14-15H,1-2,5,7,9-10H2,(H,21,22)
InChIKeyGVEMXPOEDPBWLG-UHFFFAOYSA-N
XLogP2.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169029
(2S,3aS,7aS)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125137065
1-[2-(2-methylphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119107507
(2S,3aR,7aR)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124829034
(2S,3aS,7aS)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124829033
1-[1-(2-phenylacetyl)piperidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136890
(2S,3aR,7aR)-1-(2,3-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125130258
3-[2-(3-fluorophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792230
1-[2-(5-bromo-2-methoxyphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169166
(2S,3aR,7aR)-1-[(2,4-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833349
1-[4-(2-phenylethoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119168969
1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 72523464

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-(3-fluorophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119169456) is 1-[2-(3-fluorophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3-fluorophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-(3-fluorophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1C(=O)Cc1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is GVEMXPOEDPBWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO3/c18-13-6-3-4-11(8-13)9-16(20)19-14-7-2-1-5-12(14)10-15(19)17(21)22/h3-4,6,8,12,14-15H,1-2,5,7,9-10H2,(H,21,22).
What are the key properties of 1-[2-(3-fluorophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[2-(3-fluorophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 305.35 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119169456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).