(3S)-3-[2-(cyclohexen-1-yl)ethyliminomethyl]-1,3-dihydroindol-2-one

C17H20N2O — CID 7059808

IUPAC(3S)-3-[2-(cyclohexen-1-yl)ethyliminomethyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccccc2[C@H]1/C=N/CCC1=CCCCC1
InChIInChI=1S/C17H20N2O/c20-17-15(14-8-4-5-9-16(14)19-17)12-18-11-10-13-6-2-1-3-7-13/h4-6,8-9,12,15H,1-3,7,10-11H2,(H,19,20)/b18-12+/t15-/m1/s1
InChIKeyZCPCHCSRPAWURV-GYZOOYGHSA-N
MW268.36 g/mol
LogP3.68
Rot. Bonds4

About (3S)-3-[2-(cyclohexen-1-yl)ethyliminomethyl]-1,3-dihydroindol-2-one

(3S)-3-[2-(cyclohexen-1-yl)ethyliminomethyl]-1,3-dihydroindol-2-one (PubChem CID 7059808) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is (3S)-3-[2-(cyclohexen-1-yl)ethyliminomethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(cyclohexen-1-yl)ethyliminomethyl]-1,3-dihydroindol-2-one
PubChem CID7059808
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name(3S)-3-[2-(cyclohexen-1-yl)ethyliminomethyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccccc2[C@H]1/C=N/CCC1=CCCCC1
InChIInChI=1S/C17H20N2O/c20-17-15(14-8-4-5-9-16(14)19-17)12-18-11-10-13-6-2-1-3-7-13/h4-6,8-9,12,15H,1-3,7,10-11H2,(H,19,20)/b18-12+/t15-/m1/s1
InChIKeyZCPCHCSRPAWURV-GYZOOYGHSA-N
XLogP3.68
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(cyclohexen-1-yl)ethyliminomethyl]-1,3-dihydroindol-2-one?
The IUPAC name of (3S)-3-[2-(cyclohexen-1-yl)ethyliminomethyl]-1,3-dihydroindol-2-one (CID 7059808) is (3S)-3-[2-(cyclohexen-1-yl)ethyliminomethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for (3S)-3-[2-(cyclohexen-1-yl)ethyliminomethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for (3S)-3-[2-(cyclohexen-1-yl)ethyliminomethyl]-1,3-dihydroindol-2-one is O=C1Nc2ccccc2[C@H]1/C=N/CCC1=CCCCC1.
What is the InChIKey of (3S)-3-[2-(cyclohexen-1-yl)ethyliminomethyl]-1,3-dihydroindol-2-one?
The InChIKey is ZCPCHCSRPAWURV-GYZOOYGHSA-N. The full InChI is InChI=1S/C17H20N2O/c20-17-15(14-8-4-5-9-16(14)19-17)12-18-11-10-13-6-2-1-3-7-13/h4-6,8-9,12,15H,1-3,7,10-11H2,(H,19,20)/b18-12+/t15-/m1/s1.
What are the key properties of (3S)-3-[2-(cyclohexen-1-yl)ethyliminomethyl]-1,3-dihydroindol-2-one?
(3S)-3-[2-(cyclohexen-1-yl)ethyliminomethyl]-1,3-dihydroindol-2-one has a molecular weight of 268.36 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(cyclohexen-1-yl)ethyliminomethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 7059808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).