1-[2-(cyclohexen-1-yl)ethyl]-3,3-dimethyl-4,5,6,7-tetrahydroindol-2-one

C18H27NO — CID 15467778

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3,3-dimethyl-4,5,6,7-tetrahydroindol-2-one
SMILESCC1(C)C(=O)N(CCC2=CCCCC2)C2=C1CCCC2
InChIInChI=1S/C18H27NO/c1-18(2)15-10-6-7-11-16(15)19(17(18)20)13-12-14-8-4-3-5-9-14/h8H,3-7,9-13H2,1-2H3
InChIKeySDYUTUDAKSHTMP-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.57
Rot. Bonds3

About 1-[2-(cyclohexen-1-yl)ethyl]-3,3-dimethyl-4,5,6,7-tetrahydroindol-2-one

1-[2-(cyclohexen-1-yl)ethyl]-3,3-dimethyl-4,5,6,7-tetrahydroindol-2-one (PubChem CID 15467778) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3,3-dimethyl-4,5,6,7-tetrahydroindol-2-one.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3,3-dimethyl-4,5,6,7-tetrahydroindol-2-one
PubChem CID15467778
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3,3-dimethyl-4,5,6,7-tetrahydroindol-2-one
SMILESCC1(C)C(=O)N(CCC2=CCCCC2)C2=C1CCCC2
InChIInChI=1S/C18H27NO/c1-18(2)15-10-6-7-11-16(15)19(17(18)20)13-12-14-8-4-3-5-9-14/h8H,3-7,9-13H2,1-2H3
InChIKeySDYUTUDAKSHTMP-UHFFFAOYSA-N
XLogP4.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[2-(cyclohexen-1-yl)ethyl]-3,3-dimethyl-4,5,6,7-tetrahydroindol-2-one?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3,3-dimethyl-4,5,6,7-tetrahydroindol-2-one (CID 15467778) is 1-[2-(cyclohexen-1-yl)ethyl]-3,3-dimethyl-4,5,6,7-tetrahydroindol-2-one.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3,3-dimethyl-4,5,6,7-tetrahydroindol-2-one?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3,3-dimethyl-4,5,6,7-tetrahydroindol-2-one is CC1(C)C(=O)N(CCC2=CCCCC2)C2=C1CCCC2.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3,3-dimethyl-4,5,6,7-tetrahydroindol-2-one?
The InChIKey is SDYUTUDAKSHTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-18(2)15-10-6-7-11-16(15)19(17(18)20)13-12-14-8-4-3-5-9-14/h8H,3-7,9-13H2,1-2H3.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3,3-dimethyl-4,5,6,7-tetrahydroindol-2-one?
1-[2-(cyclohexen-1-yl)ethyl]-3,3-dimethyl-4,5,6,7-tetrahydroindol-2-one has a molecular weight of 273.42 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3,3-dimethyl-4,5,6,7-tetrahydroindol-2-one is sourced from PubChem (CID 15467778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).