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

C9H17N3O — CID 124677412

IUPAC(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbohydrazide
SMILESNNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C9H17N3O/c10-12-9(13)8-5-6-3-1-2-4-7(6)11-8/h6-8,11H,1-5,10H2,(H,12,13)/t6-,7-,8-/m0/s1
InChIKeyLXLJJQNDKLQLTE-FXQIFTODSA-N
MW183.25 g/mol
LogP-0.10
Rot. Bonds1

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

(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbohydrazide (PubChem CID 124677412) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbohydrazide.

Molecular Properties

Compound Name(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbohydrazide
PubChem CID124677412
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbohydrazide
SMILESNNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C9H17N3O/c10-12-9(13)8-5-6-3-1-2-4-7(6)11-8/h6-8,11H,1-5,10H2,(H,12,13)/t6-,7-,8-/m0/s1
InChIKeyLXLJJQNDKLQLTE-FXQIFTODSA-N
XLogP-0.10
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24711712
(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 124506458
(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 57059151
N-(4-hydroxycyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24706207
(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 18604834
methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 89197432
5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbohydrazide
CID 170906156
N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119290994
N-[(1R)-1-cyclopentylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 81389607
N-(thian-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119313222
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)-2-cyclopropylacetic acid
CID 62695071

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbohydrazide?
The IUPAC name of (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbohydrazide (CID 124677412) is (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbohydrazide.
What is the SMILES notation for (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbohydrazide?
The canonical SMILES for (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbohydrazide is NNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1.
What is the InChIKey of (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbohydrazide?
The InChIKey is LXLJJQNDKLQLTE-FXQIFTODSA-N. The full InChI is InChI=1S/C9H17N3O/c10-12-9(13)8-5-6-3-1-2-4-7(6)11-8/h6-8,11H,1-5,10H2,(H,12,13)/t6-,7-,8-/m0/s1.
What are the key properties of (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbohydrazide?
(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbohydrazide has a molecular weight of 183.25 g/mol, XLogP of -0.10, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbohydrazide is sourced from PubChem (CID 124677412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).