1-[1-[3-[3-[[(Z,3Z)-3-ethylidenehex-4-enyl]-methylamino]propylamino]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone

C24H33F3N4O — CID 162604637

IUPAC1-[1-[3-[3-[[(Z,3Z)-3-ethylidenehex-4-enyl]-methylamino]propylamino]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone
SMILESC/C=C\C(=C/C)CCN(C)CCCNCCCn1cc(C(=O)C(F)(F)F)c2cccnc21
InChIInChI=1S/C24H33F3N4O/c1-4-9-19(5-2)11-17-30(3)15-7-12-28-13-8-16-31-18-21(22(32)24(25,26)27)20-10-6-14-29-23(20)31/h4-6,9-10,14,18,28H,7-8,11-13,15-17H2,1-3H3/b9-4-,19-5+
InChIKeyOJSCLNRPDCDIKQ-WTFVYTDDSA-N
MW450.55 g/mol
LogP5.00
Rot. Bonds13

About 1-[1-[3-[3-[[(Z,3Z)-3-ethylidenehex-4-enyl]-methylamino]propylamino]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone

1-[1-[3-[3-[[(Z,3Z)-3-ethylidenehex-4-enyl]-methylamino]propylamino]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 162604637) has the molecular formula C24H33F3N4O and a molecular weight of 450.55 g/mol. Its IUPAC name is 1-[1-[3-[3-[[(Z,3Z)-3-ethylidenehex-4-enyl]-methylamino]propylamino]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[3-[3-[[(Z,3Z)-3-ethylidenehex-4-enyl]-methylamino]propylamino]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone
PubChem CID162604637
Molecular FormulaC24H33F3N4O
Molecular Weight450.55 g/mol
Exact Mass450.26
IUPAC Name1-[1-[3-[3-[[(Z,3Z)-3-ethylidenehex-4-enyl]-methylamino]propylamino]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone
SMILESC/C=C\C(=C/C)CCN(C)CCCNCCCn1cc(C(=O)C(F)(F)F)c2cccnc21
InChIInChI=1S/C24H33F3N4O/c1-4-9-19(5-2)11-17-30(3)15-7-12-28-13-8-16-31-18-21(22(32)24(25,26)27)20-10-6-14-29-23(20)31/h4-6,9-10,14,18,28H,7-8,11-13,15-17H2,1-3H3/b9-4-,19-5+
InChIKeyOJSCLNRPDCDIKQ-WTFVYTDDSA-N
XLogP5.00
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[1-[3-[3-[[(Z,3Z)-3-ethylidenehex-4-enyl]-methylamino]propylamino]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[3-[[(Z,3Z)-3-ethylidenehex-4-enyl]-methylamino]propylamino]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[3-[3-[[(Z,3Z)-3-ethylidenehex-4-enyl]-methylamino]propylamino]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone (CID 162604637) is 1-[1-[3-[3-[[(Z,3Z)-3-ethylidenehex-4-enyl]-methylamino]propylamino]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[3-[3-[[(Z,3Z)-3-ethylidenehex-4-enyl]-methylamino]propylamino]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[3-[3-[[(Z,3Z)-3-ethylidenehex-4-enyl]-methylamino]propylamino]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone is C/C=C\C(=C/C)CCN(C)CCCNCCCn1cc(C(=O)C(F)(F)F)c2cccnc21.
What is the InChIKey of 1-[1-[3-[3-[[(Z,3Z)-3-ethylidenehex-4-enyl]-methylamino]propylamino]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is OJSCLNRPDCDIKQ-WTFVYTDDSA-N. The full InChI is InChI=1S/C24H33F3N4O/c1-4-9-19(5-2)11-17-30(3)15-7-12-28-13-8-16-31-18-21(22(32)24(25,26)27)20-10-6-14-29-23(20)31/h4-6,9-10,14,18,28H,7-8,11-13,15-17H2,1-3H3/b9-4-,19-5+.
What are the key properties of 1-[1-[3-[3-[[(Z,3Z)-3-ethylidenehex-4-enyl]-methylamino]propylamino]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone?
1-[1-[3-[3-[[(Z,3Z)-3-ethylidenehex-4-enyl]-methylamino]propylamino]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 450.55 g/mol, XLogP of 5.00, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[3-[[(Z,3Z)-3-ethylidenehex-4-enyl]-methylamino]propylamino]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 162604637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).