7-(cyclohexylmethyl)-3-[(3E)-penta-1,3-dien-3-yl]-3aH-pyrrolo[2,3-c]pyridine;propane

C22H32N2 — CID 143755931

IUPAC7-(cyclohexylmethyl)-3-[(3E)-penta-1,3-dien-3-yl]-3aH-pyrrolo[2,3-c]pyridine;propane
SMILESC=C/C(=C\C)C1=CN=C2C(CC3CCCCC3)=NC=CC12.CCC
InChIInChI=1S/C19H24N2.C3H8/c1-3-15(4-2)17-13-21-19-16(17)10-11-20-18(19)12-14-8-6-5-7-9-14;1-3-2/h3-4,10-11,13-14,16H,1,5-9,12H2,2H3;3H2,1-2H3/b15-4+;
InChIKeyJYDOJQODOVJWBS-HDNKIUSMSA-N
MW324.51 g/mol
LogP6.43
Rot. Bonds4

About 7-(cyclohexylmethyl)-3-[(3E)-penta-1,3-dien-3-yl]-3aH-pyrrolo[2,3-c]pyridine;propane

7-(cyclohexylmethyl)-3-[(3E)-penta-1,3-dien-3-yl]-3aH-pyrrolo[2,3-c]pyridine;propane (PubChem CID 143755931) has the molecular formula C22H32N2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 7-(cyclohexylmethyl)-3-[(3E)-penta-1,3-dien-3-yl]-3aH-pyrrolo[2,3-c]pyridine;propane.

Molecular Properties

Compound Name7-(cyclohexylmethyl)-3-[(3E)-penta-1,3-dien-3-yl]-3aH-pyrrolo[2,3-c]pyridine;propane
PubChem CID143755931
Molecular FormulaC22H32N2
Molecular Weight324.51 g/mol
Exact Mass324.26
IUPAC Name7-(cyclohexylmethyl)-3-[(3E)-penta-1,3-dien-3-yl]-3aH-pyrrolo[2,3-c]pyridine;propane
SMILESC=C/C(=C\C)C1=CN=C2C(CC3CCCCC3)=NC=CC12.CCC
InChIInChI=1S/C19H24N2.C3H8/c1-3-15(4-2)17-13-21-19-16(17)10-11-20-18(19)12-14-8-6-5-7-9-14;1-3-2/h3-4,10-11,13-14,16H,1,5-9,12H2,2H3;3H2,1-2H3/b15-4+;
InChIKeyJYDOJQODOVJWBS-HDNKIUSMSA-N
XLogP6.43
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclohexylmethyl)-3-[(3E)-penta-1,3-dien-3-yl]-3aH-pyrrolo[2,3-c]pyridine;propane?
The IUPAC name of 7-(cyclohexylmethyl)-3-[(3E)-penta-1,3-dien-3-yl]-3aH-pyrrolo[2,3-c]pyridine;propane (CID 143755931) is 7-(cyclohexylmethyl)-3-[(3E)-penta-1,3-dien-3-yl]-3aH-pyrrolo[2,3-c]pyridine;propane.
What is the SMILES notation for 7-(cyclohexylmethyl)-3-[(3E)-penta-1,3-dien-3-yl]-3aH-pyrrolo[2,3-c]pyridine;propane?
The canonical SMILES for 7-(cyclohexylmethyl)-3-[(3E)-penta-1,3-dien-3-yl]-3aH-pyrrolo[2,3-c]pyridine;propane is C=C/C(=C\C)C1=CN=C2C(CC3CCCCC3)=NC=CC12.CCC.
What is the InChIKey of 7-(cyclohexylmethyl)-3-[(3E)-penta-1,3-dien-3-yl]-3aH-pyrrolo[2,3-c]pyridine;propane?
The InChIKey is JYDOJQODOVJWBS-HDNKIUSMSA-N. The full InChI is InChI=1S/C19H24N2.C3H8/c1-3-15(4-2)17-13-21-19-16(17)10-11-20-18(19)12-14-8-6-5-7-9-14;1-3-2/h3-4,10-11,13-14,16H,1,5-9,12H2,2H3;3H2,1-2H3/b15-4+;.
What are the key properties of 7-(cyclohexylmethyl)-3-[(3E)-penta-1,3-dien-3-yl]-3aH-pyrrolo[2,3-c]pyridine;propane?
7-(cyclohexylmethyl)-3-[(3E)-penta-1,3-dien-3-yl]-3aH-pyrrolo[2,3-c]pyridine;propane has a molecular weight of 324.51 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclohexylmethyl)-3-[(3E)-penta-1,3-dien-3-yl]-3aH-pyrrolo[2,3-c]pyridine;propane is sourced from PubChem (CID 143755931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).