(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C9H16N2O — CID 57059151

IUPAC(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESNC(=O)[C@@H]1CC2CCCCC2N1
InChIInChI=1S/C9H16N2O/c10-9(12)8-5-6-3-1-2-4-7(6)11-8/h6-8,11H,1-5H2,(H2,10,12)/t6?,7?,8-/m0/s1
InChIKeyLGNJUPFFTXYXON-RRQHEKLDSA-N
MW168.24 g/mol
LogP0.39
Rot. Bonds1

About (2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 57059151) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound Name(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID57059151
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESNC(=O)[C@@H]1CC2CCCCC2N1
InChIInChI=1S/C9H16N2O/c10-9(12)8-5-6-3-1-2-4-7(6)11-8/h6-8,11H,1-5H2,(H2,10,12)/t6?,7?,8-/m0/s1
InChIKeyLGNJUPFFTXYXON-RRQHEKLDSA-N
XLogP0.39
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 124506458
(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 18604834
(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbohydrazide
CID 124677412
(3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 58594265
(2S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylic acid
CID 6543676
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)prop-2-yn-1-one
CID 116549262
methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 89197432
N-(2-amino-2-oxoethyl)-N-cyclopentyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 60946342
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
N-cyclopropyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24711712
2-cyclopropylethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 106202553
cyclobutyl (2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 130440929

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of (2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 57059151) is (2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for (2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for (2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is NC(=O)[C@@H]1CC2CCCCC2N1.
What is the InChIKey of (2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is LGNJUPFFTXYXON-RRQHEKLDSA-N. The full InChI is InChI=1S/C9H16N2O/c10-9(12)8-5-6-3-1-2-4-7(6)11-8/h6-8,11H,1-5H2,(H2,10,12)/t6?,7?,8-/m0/s1.
What are the key properties of (2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 168.24 g/mol, XLogP of 0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 57059151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).