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

C19H21F2NO3 — CID 119169141

IUPAC1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)C1CC1c1c(F)cccc1F
InChIInChI=1S/C19H21F2NO3/c20-13-5-3-6-14(21)17(13)11-9-12(11)18(23)22-15-7-2-1-4-10(15)8-16(22)19(24)25/h3,5-6,10-12,15-16H,1-2,4,7-9H2,(H,24,25)
InChIKeyHRFLUUVYJFHLDU-UHFFFAOYSA-N
MW349.38 g/mol
LogP3.31
Rot. Bonds3

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

1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119169141) has the molecular formula C19H21F2NO3 and a molecular weight of 349.38 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119169141
Molecular FormulaC19H21F2NO3
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)C1CC1c1c(F)cccc1F
InChIInChI=1S/C19H21F2NO3/c20-13-5-3-6-14(21)17(13)11-9-12(11)18(23)22-15-7-2-1-4-10(15)8-16(22)19(24)25/h3,5-6,10-12,15-16H,1-2,4,7-9H2,(H,24,25)
InChIKeyHRFLUUVYJFHLDU-UHFFFAOYSA-N
XLogP3.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 119175952
(2R)-1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119370659
(2S,3aR,7aR)-1-(2,3-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125130258
methyl 1-[2-(2-fluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 56807396
1-(2-chloro-3-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119168942
trans-(1R,2R)-2-(2,6-difluorophenyl)cyclopropane-1-carboxylic acid
CID 93299333
[(1S,2S)-2-phenylcyclopropyl]-[2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone
CID 67825568
[(2S,3aS,7aS)-2-(2,3-dihydropyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2-phenylcyclopropyl)methanone
CID 10570798
(2S,3aS,7aS)-1-(2,3,4-trifluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124701054
[(2S,3aS,7aS)-2-(1,3-thiazolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
CID 57086289
(2S,3aR,7aS)-1-(3-fluoropyridine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124677200
1-[2-(3-fluorophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169456

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119169141) is 1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1C(=O)C1CC1c1c(F)cccc1F.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is HRFLUUVYJFHLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO3/c20-13-5-3-6-14(21)17(13)11-9-12(11)18(23)22-15-7-2-1-4-10(15)8-16(22)19(24)25/h3,5-6,10-12,15-16H,1-2,4,7-9H2,(H,24,25).
What are the key properties of 1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 349.38 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119169141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).