6-[(E)-3-(methylamino)prop-1-enyl]-1,3,7,7a-tetrahydroindol-2-one

C12H16N2O — CID 147364017

IUPAC6-[(E)-3-(methylamino)prop-1-enyl]-1,3,7,7a-tetrahydroindol-2-one
SMILESCNC/C=C/C1=CC=C2CC(=O)NC2C1
InChIInChI=1S/C12H16N2O/c1-13-6-2-3-9-4-5-10-8-12(15)14-11(10)7-9/h2-5,11,13H,6-8H2,1H3,(H,14,15)/b3-2+
InChIKeyDHUSMSAFDUJRHD-NSCUHMNNSA-N
MW204.27 g/mol
LogP0.91
Rot. Bonds3

About 6-[(E)-3-(methylamino)prop-1-enyl]-1,3,7,7a-tetrahydroindol-2-one

6-[(E)-3-(methylamino)prop-1-enyl]-1,3,7,7a-tetrahydroindol-2-one (PubChem CID 147364017) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 6-[(E)-3-(methylamino)prop-1-enyl]-1,3,7,7a-tetrahydroindol-2-one.

Molecular Properties

Compound Name6-[(E)-3-(methylamino)prop-1-enyl]-1,3,7,7a-tetrahydroindol-2-one
PubChem CID147364017
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name6-[(E)-3-(methylamino)prop-1-enyl]-1,3,7,7a-tetrahydroindol-2-one
SMILESCNC/C=C/C1=CC=C2CC(=O)NC2C1
InChIInChI=1S/C12H16N2O/c1-13-6-2-3-9-4-5-10-8-12(15)14-11(10)7-9/h2-5,11,13H,6-8H2,1H3,(H,14,15)/b3-2+
InChIKeyDHUSMSAFDUJRHD-NSCUHMNNSA-N
XLogP0.91
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3-Methylbuta-1,3-dien-2-yl)pyrrolidin-2-one
CID 12104440
3-fluoro-3,4-dimethyl-7,7a-dihydro-1H-indol-2-one
CID 68312183
(3R,5R)-5-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-methylpyrrolidin-2-one
CID 71049765
2,2-difluoropropanamide;5-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one
CID 154642013
5-(4-Fluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-methylpyrrolidin-2-one
CID 164090745
N-[(2E,4Z)-6-fluoro-2-methylhexa-2,4-dienyl]-3-pyrrolidin-2-ylpropanamide
CID 166907253
5-Fluoro-7-methyl-3-propan-2-yl-1,3,7,7a-tetrahydroindol-2-one
CID 167229457
5-(Cyclohex-1-en-1-ylmethyl)-3-methylpyrrolidin-2-one
CID 133106800
(6E)-6-heptylidene-8-methyl-1,2,5,8a-tetrahydroindolizin-3-one
CID 10753036
(6Z,8aS)-6-butylidene-8-methyl-1,2,5,8a-tetrahydroindolizin-3-one
CID 10798290
5-[(3E)-penta-1,3-dien-3-yl]pyrrolidin-2-one
CID 11252109
(3Z)-3-ethylidene-4,5,6,7-tetramethyl-3a,7a-dihydro-1H-indol-2-one
CID 20664786

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-(methylamino)prop-1-enyl]-1,3,7,7a-tetrahydroindol-2-one?
The IUPAC name of 6-[(E)-3-(methylamino)prop-1-enyl]-1,3,7,7a-tetrahydroindol-2-one (CID 147364017) is 6-[(E)-3-(methylamino)prop-1-enyl]-1,3,7,7a-tetrahydroindol-2-one.
What is the SMILES notation for 6-[(E)-3-(methylamino)prop-1-enyl]-1,3,7,7a-tetrahydroindol-2-one?
The canonical SMILES for 6-[(E)-3-(methylamino)prop-1-enyl]-1,3,7,7a-tetrahydroindol-2-one is CNC/C=C/C1=CC=C2CC(=O)NC2C1.
What is the InChIKey of 6-[(E)-3-(methylamino)prop-1-enyl]-1,3,7,7a-tetrahydroindol-2-one?
The InChIKey is DHUSMSAFDUJRHD-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H16N2O/c1-13-6-2-3-9-4-5-10-8-12(15)14-11(10)7-9/h2-5,11,13H,6-8H2,1H3,(H,14,15)/b3-2+.
What are the key properties of 6-[(E)-3-(methylamino)prop-1-enyl]-1,3,7,7a-tetrahydroindol-2-one?
6-[(E)-3-(methylamino)prop-1-enyl]-1,3,7,7a-tetrahydroindol-2-one has a molecular weight of 204.27 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-(methylamino)prop-1-enyl]-1,3,7,7a-tetrahydroindol-2-one is sourced from PubChem (CID 147364017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).