1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-chloroethanone

C11H18ClNO2 — CID 146094470

IUPAC1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-chloroethanone
SMILESO=C(CCl)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C11H18ClNO2/c12-6-11(15)13-9(7-14)5-8-3-1-2-4-10(8)13/h8-10,14H,1-7H2/t8-,9-,10-/m0/s1
InChIKeyPOLWDGVAULSIPO-GUBZILKMSA-N
MW231.72 g/mol
LogP1.38
Rot. Bonds2

About 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-chloroethanone

1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-chloroethanone (PubChem CID 146094470) has the molecular formula C11H18ClNO2 and a molecular weight of 231.72 g/mol. Its IUPAC name is 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-chloroethanone
PubChem CID146094470
Molecular FormulaC11H18ClNO2
Molecular Weight231.72 g/mol
Exact Mass231.10
IUPAC Name1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-chloroethanone
SMILESO=C(CCl)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C11H18ClNO2/c12-6-11(15)13-9(7-14)5-8-3-1-2-4-10(8)13/h8-10,14H,1-7H2/t8-,9-,10-/m0/s1
InChIKeyPOLWDGVAULSIPO-GUBZILKMSA-N
XLogP1.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-chloroethanone?
The IUPAC name of 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-chloroethanone (CID 146094470) is 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-chloroethanone.
What is the SMILES notation for 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-chloroethanone?
The canonical SMILES for 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-chloroethanone is O=C(CCl)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-chloroethanone?
The InChIKey is POLWDGVAULSIPO-GUBZILKMSA-N. The full InChI is InChI=1S/C11H18ClNO2/c12-6-11(15)13-9(7-14)5-8-3-1-2-4-10(8)13/h8-10,14H,1-7H2/t8-,9-,10-/m0/s1.
What are the key properties of 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-chloroethanone?
1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-chloroethanone has a molecular weight of 231.72 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-chloroethanone is sourced from PubChem (CID 146094470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).