1-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]cyclopropane-1-carboxylic acid

C14H22N2O3 — CID 115450670

IUPAC1-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CC1)C1CC2CCCCC2N1
InChIInChI=1S/C14H22N2O3/c17-12(15-8-14(5-6-14)13(18)19)11-7-9-3-1-2-4-10(9)16-11/h9-11,16H,1-8H2,(H,15,17)(H,18,19)
InChIKeyISYZCVLJLUUWGN-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.89
Rot. Bonds4

About 1-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]cyclopropane-1-carboxylic acid

1-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 115450670) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]cyclopropane-1-carboxylic acid
PubChem CID115450670
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name1-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CC1)C1CC2CCCCC2N1
InChIInChI=1S/C14H22N2O3/c17-12(15-8-14(5-6-14)13(18)19)11-7-9-3-1-2-4-10(9)16-11/h9-11,16H,1-8H2,(H,15,17)(H,18,19)
InChIKeyISYZCVLJLUUWGN-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 1-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

N-[(1-ethylcyclopentyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103797849
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 65120164
N-[(3-hydroxyoxolan-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 106101406
N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 106101672
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-hydroxypropanoic acid
CID 66167372
N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119290994
N-[(4-piperidin-1-yloxan-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119886702
N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119856145
N-[(1-morpholin-4-ylcyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119268174
N-[(1-morpholin-4-ylcyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119268173
(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbohydrazide
CID 124677412
N-(3-cyclopentylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103795254

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]cyclopropane-1-carboxylic acid (CID 115450670) is 1-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]cyclopropane-1-carboxylic acid is O=C(NCC1(C(=O)O)CC1)C1CC2CCCCC2N1.
What is the InChIKey of 1-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is ISYZCVLJLUUWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c17-12(15-8-14(5-6-14)13(18)19)11-7-9-3-1-2-4-10(9)16-11/h9-11,16H,1-8H2,(H,15,17)(H,18,19).
What are the key properties of 1-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]cyclopropane-1-carboxylic acid?
1-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]cyclopropane-1-carboxylic 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 1-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115450670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).