2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-chloro-2-nitrophenyl)methanone

C15H17ClN2O3 — CID 82752358

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-chloro-2-nitrophenyl)methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCC2CCCCC21
InChIInChI=1S/C15H17ClN2O3/c16-11-5-6-14(18(20)21)12(9-11)15(19)17-8-7-10-3-1-2-4-13(10)17/h5-6,9-10,13H,1-4,7-8H2
InChIKeyXTPWYSQIIJWZJQ-UHFFFAOYSA-N
MW308.76 g/mol
LogP3.65
Rot. Bonds2

About 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-chloro-2-nitrophenyl)methanone

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-chloro-2-nitrophenyl)methanone (PubChem CID 82752358) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.76 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-chloro-2-nitrophenyl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-chloro-2-nitrophenyl)methanone
PubChem CID82752358
Molecular FormulaC15H17ClN2O3
Molecular Weight308.76 g/mol
Exact Mass308.09
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-chloro-2-nitrophenyl)methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCC2CCCCC21
InChIInChI=1S/C15H17ClN2O3/c16-11-5-6-14(18(20)21)12(9-11)15(19)17-8-7-10-3-1-2-4-13(10)17/h5-6,9-10,13H,1-4,7-8H2
InChIKeyXTPWYSQIIJWZJQ-UHFFFAOYSA-N
XLogP3.65
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-chloro-2-nitrophenyl)methanone 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

(5-chloro-2-nitrophenyl)-(2-ethylazepan-1-yl)methanone
CID 115642385
(5-chloro-2-nitrophenyl)-(2-propylpiperidin-1-yl)methanone
CID 83053352
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-chloro-2-hydroxyphenyl)methanone
CID 43422698
[4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 5105037
(5-chloro-2-nitrophenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 63395892
(4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 80662676
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitronaphthalen-1-yl)methanone
CID 11717052
(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 1220180
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-bromo-3-nitrophenyl)methanone
CID 82752359
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-chloro-2-hydroxyphenyl)methanone
CID 65321114
(5-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917930
(5-chloro-2-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 61052709

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-chloro-2-nitrophenyl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-chloro-2-nitrophenyl)methanone (CID 82752358) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-chloro-2-nitrophenyl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-chloro-2-nitrophenyl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-chloro-2-nitrophenyl)methanone is O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCC2CCCCC21.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-chloro-2-nitrophenyl)methanone?
The InChIKey is XTPWYSQIIJWZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c16-11-5-6-14(18(20)21)12(9-11)15(19)17-8-7-10-3-1-2-4-13(10)17/h5-6,9-10,13H,1-4,7-8H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-chloro-2-nitrophenyl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-chloro-2-nitrophenyl)methanone has a molecular weight of 308.76 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-chloro-2-nitrophenyl)methanone is sourced from PubChem (CID 82752358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).