(4-azido-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-phenylmethanone

C15H18N4O — CID 19833405

IUPAC(4-azido-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-phenylmethanone
SMILES[N-]=[N+]=NC1CCCC2C1CCN2C(=O)c1ccccc1
InChIInChI=1S/C15H18N4O/c16-18-17-13-7-4-8-14-12(13)9-10-19(14)15(20)11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2
InChIKeyRJCNSBIJMMIYQD-UHFFFAOYSA-N
MW270.34 g/mol
LogP3.38
Rot. Bonds2

About (4-azido-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-phenylmethanone

(4-azido-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-phenylmethanone (PubChem CID 19833405) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is (4-azido-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(4-azido-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-phenylmethanone
PubChem CID19833405
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name(4-azido-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-phenylmethanone
SMILES[N-]=[N+]=NC1CCCC2C1CCN2C(=O)c1ccccc1
InChIInChI=1S/C15H18N4O/c16-18-17-13-7-4-8-14-12(13)9-10-19(14)15(20)11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2
InChIKeyRJCNSBIJMMIYQD-UHFFFAOYSA-N
XLogP3.38
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (4-azido-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone
CID 5338329
[(3S,4S)-3,4-diazidopiperidin-1-yl]-phenylmethanone
CID 22871569
[(4S,4aS,8aR)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] benzoate
CID 5338357
(4aS,8aR)-1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 754278
3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl(phenyl)methanone
CID 21310591
(2-hydroxypiperidin-1-yl)-phenylmethanone
CID 14920288
phenyl-[(2R)-2-piperidin-4-ylazepan-1-yl]methanone
CID 95241507
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754
4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
CID 124701022
N-[4-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]benzenesulfonamide
CID 51724472
trans-(1S,6R)-2-azido-6-carbazol-9-ylcyclohexan-1-ol
CID 134238564
1-[(4aR,5S,8aS)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-yl]pyrrolidin-2-one
CID 122202817

Frequently Asked Questions

What is the IUPAC name of (4-azido-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-phenylmethanone?
The IUPAC name of (4-azido-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-phenylmethanone (CID 19833405) is (4-azido-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-phenylmethanone.
What is the SMILES notation for (4-azido-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-phenylmethanone?
The canonical SMILES for (4-azido-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-phenylmethanone is [N-]=[N+]=NC1CCCC2C1CCN2C(=O)c1ccccc1.
What is the InChIKey of (4-azido-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-phenylmethanone?
The InChIKey is RJCNSBIJMMIYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c16-18-17-13-7-4-8-14-12(13)9-10-19(14)15(20)11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2.
What are the key properties of (4-azido-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-phenylmethanone?
(4-azido-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-phenylmethanone has a molecular weight of 270.34 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-azido-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-phenylmethanone is sourced from PubChem (CID 19833405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).