1-[[(1R,2R)-2-phenylcyclopropyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C19H25NO2 — CID 122041078

IUPAC1-[[(1R,2R)-2-phenylcyclopropyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C19H25NO2/c21-19(22)18-11-14-8-4-5-9-17(14)20(18)12-15-10-16(15)13-6-2-1-3-7-13/h1-3,6-7,14-18H,4-5,8-12H2,(H,21,22)/t14?,15-,16-,17?,18?/m0/s1
InChIKeyILBXARWLMOXZGW-FWUSTWIJSA-N
MW299.41 g/mol
LogP3.51
Rot. Bonds4

About 1-[[(1R,2R)-2-phenylcyclopropyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[[(1R,2R)-2-phenylcyclopropyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 122041078) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 1-[[(1R,2R)-2-phenylcyclopropyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[(1R,2R)-2-phenylcyclopropyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID122041078
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name1-[[(1R,2R)-2-phenylcyclopropyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C19H25NO2/c21-19(22)18-11-14-8-4-5-9-17(14)20(18)12-15-10-16(15)13-6-2-1-3-7-13/h1-3,6-7,14-18H,4-5,8-12H2,(H,21,22)/t14?,15-,16-,17?,18?/m0/s1
InChIKeyILBXARWLMOXZGW-FWUSTWIJSA-N
XLogP3.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[[(1R,2R)-2-phenylcyclopropyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

Trandolaprilat
CID 5464097
Indolaprilat
CID 13069293
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 9978465
(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 70692645
(RSR)1-[2-(1-Carboxy-3-phenyl-propylamino)-propionyl]-octahydro-indole-2-carboxylic acid
CID 118719308
(S)-1-(4,4-diphenylbut-3-enyl)pyrrolidine-2-carboxylic acid
CID 9841706
1-(2-((1-Carboxy-3-phenylpropyl)amino)-1-oxopropyl)octahydro-1H-indole-2-carboxylic acid
CID 128549
(2S,4S)-1-(2,2-diphenylacetyl)-4-(4-phenylbutyl)-pyrrolidine-2-carboxylic acid
CID 89681611
(2S,3aS,7aS)-1-[(2E)-3-phenylprop-2-enoyl]-octahydro-1H-indole-2-carboxylic acid
CID 99962791
1-[(3,4-Difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469738
1-[2-(3-Chlorophenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041150
(2S,4R)-4-(Biphenyl-4-ylmethyl)pyrrolidine-2-carboxylic acid
CID 2762061

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2R)-2-phenylcyclopropyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[[(1R,2R)-2-phenylcyclopropyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 122041078) is 1-[[(1R,2R)-2-phenylcyclopropyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[[(1R,2R)-2-phenylcyclopropyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[[(1R,2R)-2-phenylcyclopropyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1C[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of 1-[[(1R,2R)-2-phenylcyclopropyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is ILBXARWLMOXZGW-FWUSTWIJSA-N. The full InChI is InChI=1S/C19H25NO2/c21-19(22)18-11-14-8-4-5-9-17(14)20(18)12-15-10-16(15)13-6-2-1-3-7-13/h1-3,6-7,14-18H,4-5,8-12H2,(H,21,22)/t14?,15-,16-,17?,18?/m0/s1.
What are the key properties of 1-[[(1R,2R)-2-phenylcyclopropyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[[(1R,2R)-2-phenylcyclopropyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 299.41 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2R)-2-phenylcyclopropyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 122041078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).