(2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-propylindol-3-one

C24H26N2O — CID 58621787

IUPAC(2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-propylindol-3-one
SMILESCCCN1/C(=C/c2cc3c4c(c2)CCCN4CCC3)C(=O)c2ccccc21
InChIInChI=1S/C24H26N2O/c1-2-11-26-21-10-4-3-9-20(21)24(27)22(26)16-17-14-18-7-5-12-25-13-6-8-19(15-17)23(18)25/h3-4,9-10,14-16H,2,5-8,11-13H2,1H3/b22-16+
InChIKeyVSMXTELGIVSMCQ-CJLVFECKSA-N
MW358.49 g/mol
LogP4.84
Rot. Bonds3

About (2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-propylindol-3-one

(2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-propylindol-3-one (PubChem CID 58621787) has the molecular formula C24H26N2O and a molecular weight of 358.49 g/mol. Its IUPAC name is (2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-propylindol-3-one.

Molecular Properties

Compound Name(2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-propylindol-3-one
PubChem CID58621787
Molecular FormulaC24H26N2O
Molecular Weight358.49 g/mol
Exact Mass358.20
IUPAC Name(2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-propylindol-3-one
SMILESCCCN1/C(=C/c2cc3c4c(c2)CCCN4CCC3)C(=O)c2ccccc21
InChIInChI=1S/C24H26N2O/c1-2-11-26-21-10-4-3-9-20(21)24(27)22(26)16-17-14-18-7-5-12-25-13-6-8-19(15-17)23(18)25/h3-4,9-10,14-16H,2,5-8,11-13H2,1H3/b22-16+
InChIKeyVSMXTELGIVSMCQ-CJLVFECKSA-N
XLogP4.84
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-propylindol-3-one?
The IUPAC name of (2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-propylindol-3-one (CID 58621787) is (2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-propylindol-3-one.
What is the SMILES notation for (2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-propylindol-3-one?
The canonical SMILES for (2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-propylindol-3-one is CCCN1/C(=C/c2cc3c4c(c2)CCCN4CCC3)C(=O)c2ccccc21.
What is the InChIKey of (2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-propylindol-3-one?
The InChIKey is VSMXTELGIVSMCQ-CJLVFECKSA-N. The full InChI is InChI=1S/C24H26N2O/c1-2-11-26-21-10-4-3-9-20(21)24(27)22(26)16-17-14-18-7-5-12-25-13-6-8-19(15-17)23(18)25/h3-4,9-10,14-16H,2,5-8,11-13H2,1H3/b22-16+.
What are the key properties of (2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-propylindol-3-one?
(2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-propylindol-3-one has a molecular weight of 358.49 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-propylindol-3-one is sourced from PubChem (CID 58621787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).