[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-cyclohex-3-en-1-ylmethanone

C17H22N2O — CID 63235557

IUPAC[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-cyclohex-3-en-1-ylmethanone
SMILESNCCC1CN(C(=O)C2CC=CCC2)c2ccccc21
InChIInChI=1S/C17H22N2O/c18-11-10-14-12-19(16-9-5-4-8-15(14)16)17(20)13-6-2-1-3-7-13/h1-2,4-5,8-9,13-14H,3,6-7,10-12,18H2
InChIKeyCVOWDJIBXFDJRP-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.82
Rot. Bonds3

About [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-cyclohex-3-en-1-ylmethanone

[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-cyclohex-3-en-1-ylmethanone (PubChem CID 63235557) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-cyclohex-3-en-1-ylmethanone.

Molecular Properties

Compound Name[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-cyclohex-3-en-1-ylmethanone
PubChem CID63235557
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-cyclohex-3-en-1-ylmethanone
SMILESNCCC1CN(C(=O)C2CC=CCC2)c2ccccc21
InChIInChI=1S/C17H22N2O/c18-11-10-14-12-19(16-9-5-4-8-15(14)16)17(20)13-6-2-1-3-7-13/h1-2,4-5,8-9,13-14H,3,6-7,10-12,18H2
InChIKeyCVOWDJIBXFDJRP-UHFFFAOYSA-N
XLogP2.82
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-cyclohex-3-en-1-ylmethanone?
The IUPAC name of [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-cyclohex-3-en-1-ylmethanone (CID 63235557) is [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-cyclohex-3-en-1-ylmethanone.
What is the SMILES notation for [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-cyclohex-3-en-1-ylmethanone?
The canonical SMILES for [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-cyclohex-3-en-1-ylmethanone is NCCC1CN(C(=O)C2CC=CCC2)c2ccccc21.
What is the InChIKey of [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-cyclohex-3-en-1-ylmethanone?
The InChIKey is CVOWDJIBXFDJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c18-11-10-14-12-19(16-9-5-4-8-15(14)16)17(20)13-6-2-1-3-7-13/h1-2,4-5,8-9,13-14H,3,6-7,10-12,18H2.
What are the key properties of [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-cyclohex-3-en-1-ylmethanone?
[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-cyclohex-3-en-1-ylmethanone has a molecular weight of 270.38 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-cyclohex-3-en-1-ylmethanone is sourced from PubChem (CID 63235557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).