6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine

C24H28N2O — CID 150887851

IUPAC6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine
SMILESCC#C[C@@H](CC)c1ccc(OCc2ccc3ccn(CC(C)C)c3n2)cc1
InChIInChI=1S/C24H28N2O/c1-5-7-19(6-2)20-9-12-23(13-10-20)27-17-22-11-8-21-14-15-26(16-18(3)4)24(21)25-22/h8-15,18-19H,6,16-17H2,1-4H3/t19-/m1/s1
InChIKeyKXKFFVHELNZRLR-LJQANCHMSA-N
MW360.50 g/mol
LogP5.79
Rot. Bonds7

About 6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine

6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine (PubChem CID 150887851) has the molecular formula C24H28N2O and a molecular weight of 360.50 g/mol. Its IUPAC name is 6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine
PubChem CID150887851
Molecular FormulaC24H28N2O
Molecular Weight360.50 g/mol
Exact Mass360.22
IUPAC Name6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine
SMILESCC#C[C@@H](CC)c1ccc(OCc2ccc3ccn(CC(C)C)c3n2)cc1
InChIInChI=1S/C24H28N2O/c1-5-7-19(6-2)20-9-12-23(13-10-20)27-17-22-11-8-21-14-15-26(16-18(3)4)24(21)25-22/h8-15,18-19H,6,16-17H2,1-4H3/t19-/m1/s1
InChIKeyKXKFFVHELNZRLR-LJQANCHMSA-N
XLogP5.79
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine (CID 150887851) is 6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine is CC#C[C@@H](CC)c1ccc(OCc2ccc3ccn(CC(C)C)c3n2)cc1.
What is the InChIKey of 6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine?
The InChIKey is KXKFFVHELNZRLR-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28N2O/c1-5-7-19(6-2)20-9-12-23(13-10-20)27-17-22-11-8-21-14-15-26(16-18(3)4)24(21)25-22/h8-15,18-19H,6,16-17H2,1-4H3/t19-/m1/s1.
What are the key properties of 6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine?
6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine has a molecular weight of 360.50 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 150887851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).