(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl chloride

C9H14ClNO — CID 93494912

IUPAC(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl chloride
SMILESO=C(Cl)N1CC[C@H]2CCCC[C@H]21
InChIInChI=1S/C9H14ClNO/c10-9(12)11-6-5-7-3-1-2-4-8(7)11/h7-8H,1-6H2/t7-,8-/m1/s1
InChIKeyLEWYUUYUTMWBIB-HTQZYQBOSA-N
MW187.67 g/mol
LogP2.61
Rot. Bonds

About (3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl chloride

(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl chloride (PubChem CID 93494912) has the molecular formula C9H14ClNO and a molecular weight of 187.67 g/mol. Its IUPAC name is (3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl chloride.

Molecular Properties

Compound Name(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl chloride
PubChem CID93494912
Molecular FormulaC9H14ClNO
Molecular Weight187.67 g/mol
Exact Mass187.08
IUPAC Name(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl chloride
SMILESO=C(Cl)N1CC[C@H]2CCCC[C@H]21
InChIInChI=1S/C9H14ClNO/c10-9(12)11-6-5-7-3-1-2-4-8(7)11/h7-8H,1-6H2/t7-,8-/m1/s1
InChIKeyLEWYUUYUTMWBIB-HTQZYQBOSA-N
XLogP2.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.67
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)cyclohexyl]-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone
CID 171722445
(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
CID 70398798
N-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 115599234
1-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 82750552
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminocyclopentyl)methanone
CID 81488864
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoprop-2-yn-1-one
CID 131030660
2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid
CID 114391262
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2,6-dichloro-4-pyridinyl)methanone
CID 78989284
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobutan-1-one
CID 81433954
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 60611198

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl chloride?
The IUPAC name of (3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl chloride (CID 93494912) is (3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl chloride.
What is the SMILES notation for (3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl chloride?
The canonical SMILES for (3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl chloride is O=C(Cl)N1CC[C@H]2CCCC[C@H]21.
What is the InChIKey of (3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl chloride?
The InChIKey is LEWYUUYUTMWBIB-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H14ClNO/c10-9(12)11-6-5-7-3-1-2-4-8(7)11/h7-8H,1-6H2/t7-,8-/m1/s1.
What are the key properties of (3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl chloride?
(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl chloride has a molecular weight of 187.67 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl chloride is sourced from PubChem (CID 93494912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).