2-chloro-1-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]ethanone

C17H20ClNO2 — CID 1447917

IUPAC2-chloro-1-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]ethanone
SMILESO=C(CCl)c1ccc2c(c1)CCN2C(=O)C1CCCCC1
InChIInChI=1S/C17H20ClNO2/c18-11-16(20)14-6-7-15-13(10-14)8-9-19(15)17(21)12-4-2-1-3-5-12/h6-7,10,12H,1-5,8-9,11H2
InChIKeyCYYLHSSSHLLYGL-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.58
Rot. Bonds3

About 2-chloro-1-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]ethanone

2-chloro-1-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]ethanone (PubChem CID 1447917) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 2-chloro-1-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]ethanone
PubChem CID1447917
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name2-chloro-1-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]ethanone
SMILESO=C(CCl)c1ccc2c(c1)CCN2C(=O)C1CCCCC1
InChIInChI=1S/C17H20ClNO2/c18-11-16(20)14-6-7-15-13(10-14)8-9-19(15)17(21)12-4-2-1-3-5-12/h6-7,10,12H,1-5,8-9,11H2
InChIKeyCYYLHSSSHLLYGL-UHFFFAOYSA-N
XLogP3.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.58
H-Bond Donors ≤ 50
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 2-chloro-1-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]ethanone (CID 1447917) is 2-chloro-1-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]ethanone is O=C(CCl)c1ccc2c(c1)CCN2C(=O)C1CCCCC1.
What is the InChIKey of 2-chloro-1-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]ethanone?
The InChIKey is CYYLHSSSHLLYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c18-11-16(20)14-6-7-15-13(10-14)8-9-19(15)17(21)12-4-2-1-3-5-12/h6-7,10,12H,1-5,8-9,11H2.
What are the key properties of 2-chloro-1-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]ethanone?
2-chloro-1-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]ethanone has a molecular weight of 305.81 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]ethanone is sourced from PubChem (CID 1447917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).