N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

C16H19N3O — CID 53162816

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1c[nH]c2ncccc12
InChIInChI=1S/C16H19N3O/c20-16(18-10-8-12-5-2-1-3-6-12)14-11-19-15-13(14)7-4-9-17-15/h4-5,7,9,11H,1-3,6,8,10H2,(H,17,19)(H,18,20)
InChIKeyXGUHKSLENJXCPP-UHFFFAOYSA-N
MW269.35 g/mol
LogP3.18
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 53162816) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID53162816
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1c[nH]c2ncccc12
InChIInChI=1S/C16H19N3O/c20-16(18-10-8-12-5-2-1-3-6-12)14-11-19-15-13(14)7-4-9-17-15/h4-5,7,9,11H,1-3,6,8,10H2,(H,17,19)(H,18,20)
InChIKeyXGUHKSLENJXCPP-UHFFFAOYSA-N
XLogP3.18
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 53162816) is N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is O=C(NCCC1=CCCCC1)c1c[nH]c2ncccc12.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is XGUHKSLENJXCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c20-16(18-10-8-12-5-2-1-3-6-12)14-11-19-15-13(14)7-4-9-17-15/h4-5,7,9,11H,1-3,6,8,10H2,(H,17,19)(H,18,20).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 269.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 53162816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).