(5E)-1-methyl-5-(pyridin-3-ylmethylidene)-3a,6,7,7a-tetrahydroindol-4-one

C15H16N2O — CID 11172510

IUPAC(5E)-1-methyl-5-(pyridin-3-ylmethylidene)-3a,6,7,7a-tetrahydroindol-4-one
SMILESCN1C=CC2C(=O)/C(=C/c3cccnc3)CCC21
InChIInChI=1S/C15H16N2O/c1-17-8-6-13-14(17)5-4-12(15(13)18)9-11-3-2-7-16-10-11/h2-3,6-10,13-14H,4-5H2,1H3/b12-9+
InChIKeyBWFLBRNJPFXHEX-FMIVXFBMSA-N
MW240.31 g/mol
LogP2.27
Rot. Bonds1

About (5E)-1-methyl-5-(pyridin-3-ylmethylidene)-3a,6,7,7a-tetrahydroindol-4-one

(5E)-1-methyl-5-(pyridin-3-ylmethylidene)-3a,6,7,7a-tetrahydroindol-4-one (PubChem CID 11172510) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is (5E)-1-methyl-5-(pyridin-3-ylmethylidene)-3a,6,7,7a-tetrahydroindol-4-one.

Molecular Properties

Compound Name(5E)-1-methyl-5-(pyridin-3-ylmethylidene)-3a,6,7,7a-tetrahydroindol-4-one
PubChem CID11172510
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name(5E)-1-methyl-5-(pyridin-3-ylmethylidene)-3a,6,7,7a-tetrahydroindol-4-one
SMILESCN1C=CC2C(=O)/C(=C/c3cccnc3)CCC21
InChIInChI=1S/C15H16N2O/c1-17-8-6-13-14(17)5-4-12(15(13)18)9-11-3-2-7-16-10-11/h2-3,6-10,13-14H,4-5H2,1H3/b12-9+
InChIKeyBWFLBRNJPFXHEX-FMIVXFBMSA-N
XLogP2.27
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one
CID 2265242
(3E)-1-ethyl-3-(pyridin-3-ylmethylidene)piperidin-4-one
CID 110540698
(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
CID 169098271
8-methyl-2,4-bis(pyridin-3-ylmethylidene)-8-azoniabicyclo[3.2.1]octan-3-one
CID 4232808
(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(pyridin-3-ylmethylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 11529297
3-[(4-methyl-2,3-dihydroinden-1-ylidene)methyl]pyridine
CID 68963707
3-[(4-fluoro-2,3-dihydroinden-1-ylidene)methyl]pyridine
CID 68962049
ethyl (3Z,5E)-4-oxo-3,5-bis(pyridin-3-ylmethylidene)cyclohexane-1-carboxylate
CID 52882982
2-imino-3-methyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 1359950
3-[(E)-(5-chloro-2,3-dihydroinden-1-ylidene)methyl]pyridine
CID 6539765
1-methyl-3-(pyridin-3-ylmethylidene)indol-2-one
CID 964257
3-[(Z)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]pyridine
CID 6539762

Frequently Asked Questions

What is the IUPAC name of (5E)-1-methyl-5-(pyridin-3-ylmethylidene)-3a,6,7,7a-tetrahydroindol-4-one?
The IUPAC name of (5E)-1-methyl-5-(pyridin-3-ylmethylidene)-3a,6,7,7a-tetrahydroindol-4-one (CID 11172510) is (5E)-1-methyl-5-(pyridin-3-ylmethylidene)-3a,6,7,7a-tetrahydroindol-4-one.
What is the SMILES notation for (5E)-1-methyl-5-(pyridin-3-ylmethylidene)-3a,6,7,7a-tetrahydroindol-4-one?
The canonical SMILES for (5E)-1-methyl-5-(pyridin-3-ylmethylidene)-3a,6,7,7a-tetrahydroindol-4-one is CN1C=CC2C(=O)/C(=C/c3cccnc3)CCC21.
What is the InChIKey of (5E)-1-methyl-5-(pyridin-3-ylmethylidene)-3a,6,7,7a-tetrahydroindol-4-one?
The InChIKey is BWFLBRNJPFXHEX-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H16N2O/c1-17-8-6-13-14(17)5-4-12(15(13)18)9-11-3-2-7-16-10-11/h2-3,6-10,13-14H,4-5H2,1H3/b12-9+.
What are the key properties of (5E)-1-methyl-5-(pyridin-3-ylmethylidene)-3a,6,7,7a-tetrahydroindol-4-one?
(5E)-1-methyl-5-(pyridin-3-ylmethylidene)-3a,6,7,7a-tetrahydroindol-4-one has a molecular weight of 240.31 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-methyl-5-(pyridin-3-ylmethylidene)-3a,6,7,7a-tetrahydroindol-4-one is sourced from PubChem (CID 11172510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).