3-[1-(methylamino)but-3-enyl]-3-prop-2-enyl-3a,4-dihydro-1H-indol-2-one

C16H22N2O — CID 141031170

IUPAC3-[1-(methylamino)but-3-enyl]-3-prop-2-enyl-3a,4-dihydro-1H-indol-2-one
SMILESC=CCC(NC)C1(CC=C)C(=O)NC2=CC=CCC21
InChIInChI=1S/C16H22N2O/c1-4-8-14(17-3)16(11-5-2)12-9-6-7-10-13(12)18-15(16)19/h4-7,10,12,14,17H,1-2,8-9,11H2,3H3,(H,18,19)
InChIKeyAJKPFDYISIMREG-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.30
Rot. Bonds6

About 3-[1-(methylamino)but-3-enyl]-3-prop-2-enyl-3a,4-dihydro-1H-indol-2-one

3-[1-(methylamino)but-3-enyl]-3-prop-2-enyl-3a,4-dihydro-1H-indol-2-one (PubChem CID 141031170) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-[1-(methylamino)but-3-enyl]-3-prop-2-enyl-3a,4-dihydro-1H-indol-2-one.

Molecular Properties

Compound Name3-[1-(methylamino)but-3-enyl]-3-prop-2-enyl-3a,4-dihydro-1H-indol-2-one
PubChem CID141031170
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-[1-(methylamino)but-3-enyl]-3-prop-2-enyl-3a,4-dihydro-1H-indol-2-one
SMILESC=CCC(NC)C1(CC=C)C(=O)NC2=CC=CCC21
InChIInChI=1S/C16H22N2O/c1-4-8-14(17-3)16(11-5-2)12-9-6-7-10-13(12)18-15(16)19/h4-7,10,12,14,17H,1-2,8-9,11H2,3H3,(H,18,19)
InChIKeyAJKPFDYISIMREG-UHFFFAOYSA-N
XLogP2.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
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-[1-(methylamino)but-3-enyl]-3-prop-2-enyl-3a,4-dihydro-1H-indol-2-one?
The IUPAC name of 3-[1-(methylamino)but-3-enyl]-3-prop-2-enyl-3a,4-dihydro-1H-indol-2-one (CID 141031170) is 3-[1-(methylamino)but-3-enyl]-3-prop-2-enyl-3a,4-dihydro-1H-indol-2-one.
What is the SMILES notation for 3-[1-(methylamino)but-3-enyl]-3-prop-2-enyl-3a,4-dihydro-1H-indol-2-one?
The canonical SMILES for 3-[1-(methylamino)but-3-enyl]-3-prop-2-enyl-3a,4-dihydro-1H-indol-2-one is C=CCC(NC)C1(CC=C)C(=O)NC2=CC=CCC21.
What is the InChIKey of 3-[1-(methylamino)but-3-enyl]-3-prop-2-enyl-3a,4-dihydro-1H-indol-2-one?
The InChIKey is AJKPFDYISIMREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-4-8-14(17-3)16(11-5-2)12-9-6-7-10-13(12)18-15(16)19/h4-7,10,12,14,17H,1-2,8-9,11H2,3H3,(H,18,19).
What are the key properties of 3-[1-(methylamino)but-3-enyl]-3-prop-2-enyl-3a,4-dihydro-1H-indol-2-one?
3-[1-(methylamino)but-3-enyl]-3-prop-2-enyl-3a,4-dihydro-1H-indol-2-one has a molecular weight of 258.37 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(methylamino)but-3-enyl]-3-prop-2-enyl-3a,4-dihydro-1H-indol-2-one is sourced from PubChem (CID 141031170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).