2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-cyclopropylacetic acid

C14H22N2O3 — CID 62695071

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-cyclopropylacetic acid
SMILESO=C(NC(C(=O)O)C1CC1)C1CC2CCCCC2N1
InChIInChI=1S/C14H22N2O3/c17-13(16-12(14(18)19)8-5-6-8)11-7-9-3-1-2-4-10(9)15-11/h8-12,15H,1-7H2,(H,16,17)(H,18,19)
InChIKeyADTITTIOJDPXFE-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.89
Rot. Bonds4

About 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-cyclopropylacetic acid

2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-cyclopropylacetic acid (PubChem CID 62695071) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-cyclopropylacetic acid
PubChem CID62695071
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-cyclopropylacetic acid
SMILESO=C(NC(C(=O)O)C1CC1)C1CC2CCCCC2N1
InChIInChI=1S/C14H22N2O3/c17-13(16-12(14(18)19)8-5-6-8)11-7-9-3-1-2-4-10(9)15-11/h8-12,15H,1-7H2,(H,16,17)(H,18,19)
InChIKeyADTITTIOJDPXFE-UHFFFAOYSA-N
XLogP0.89
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-cyclopropylacetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(1R)-1-cyclopentylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 81389607
N-(5-methylhexan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43579335
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-amino-5-oxopentanoic acid
CID 61156698
(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbohydrazide
CID 124677412
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-hydroxypropanoic acid
CID 66167372
methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride
CID 119274284
N-(4-methylpent-1-yn-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 114202418
N-cyclopropyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24711712
N-[1-(oxan-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119333944
N-(1-hydroxy-4-methylpentan-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103796563
(2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid
CID 70436552
N-octan-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 106025873

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-cyclopropylacetic acid?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-cyclopropylacetic acid (CID 62695071) is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-cyclopropylacetic acid.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-cyclopropylacetic acid?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-cyclopropylacetic acid is O=C(NC(C(=O)O)C1CC1)C1CC2CCCCC2N1.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-cyclopropylacetic acid?
The InChIKey is ADTITTIOJDPXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c17-13(16-12(14(18)19)8-5-6-8)11-7-9-3-1-2-4-10(9)15-11/h8-12,15H,1-7H2,(H,16,17)(H,18,19).
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-cyclopropylacetic acid?
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-cyclopropylacetic acid has a molecular weight of 266.34 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-cyclopropylacetic acid is sourced from PubChem (CID 62695071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).