4-(2,6-dimethyl-4-propylphenoxy)-3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-c]pyridine

C25H34N2O — CID 22253378

IUPAC4-(2,6-dimethyl-4-propylphenoxy)-3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-c]pyridine
SMILESCCCc1cc(C)c(Oc2nc(C)cc3c2c(C)cn3C(CC)CC)c(C)c1
InChIInChI=1S/C25H34N2O/c1-8-11-20-12-16(4)24(17(5)13-20)28-25-23-18(6)15-27(21(9-2)10-3)22(23)14-19(7)26-25/h12-15,21H,8-11H2,1-7H3
InChIKeyAYDJROLIVOWHTB-UHFFFAOYSA-N
MW378.56 g/mol
LogP7.38
Rot. Bonds7

About 4-(2,6-dimethyl-4-propylphenoxy)-3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-c]pyridine

4-(2,6-dimethyl-4-propylphenoxy)-3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-c]pyridine (PubChem CID 22253378) has the molecular formula C25H34N2O and a molecular weight of 378.56 g/mol. Its IUPAC name is 4-(2,6-dimethyl-4-propylphenoxy)-3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name4-(2,6-dimethyl-4-propylphenoxy)-3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-c]pyridine
PubChem CID22253378
Molecular FormulaC25H34N2O
Molecular Weight378.56 g/mol
Exact Mass378.27
IUPAC Name4-(2,6-dimethyl-4-propylphenoxy)-3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-c]pyridine
SMILESCCCc1cc(C)c(Oc2nc(C)cc3c2c(C)cn3C(CC)CC)c(C)c1
InChIInChI=1S/C25H34N2O/c1-8-11-20-12-16(4)24(17(5)13-20)28-25-23-18(6)15-27(21(9-2)10-3)22(23)14-19(7)26-25/h12-15,21H,8-11H2,1-7H3
InChIKeyAYDJROLIVOWHTB-UHFFFAOYSA-N
XLogP7.38
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethyl-4-propylphenoxy)-3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-c]pyridine?
The IUPAC name of 4-(2,6-dimethyl-4-propylphenoxy)-3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-c]pyridine (CID 22253378) is 4-(2,6-dimethyl-4-propylphenoxy)-3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-c]pyridine.
What is the SMILES notation for 4-(2,6-dimethyl-4-propylphenoxy)-3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-c]pyridine?
The canonical SMILES for 4-(2,6-dimethyl-4-propylphenoxy)-3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-c]pyridine is CCCc1cc(C)c(Oc2nc(C)cc3c2c(C)cn3C(CC)CC)c(C)c1.
What is the InChIKey of 4-(2,6-dimethyl-4-propylphenoxy)-3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-c]pyridine?
The InChIKey is AYDJROLIVOWHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O/c1-8-11-20-12-16(4)24(17(5)13-20)28-25-23-18(6)15-27(21(9-2)10-3)22(23)14-19(7)26-25/h12-15,21H,8-11H2,1-7H3.
What are the key properties of 4-(2,6-dimethyl-4-propylphenoxy)-3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-c]pyridine?
4-(2,6-dimethyl-4-propylphenoxy)-3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-c]pyridine has a molecular weight of 378.56 g/mol, XLogP of 7.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethyl-4-propylphenoxy)-3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-c]pyridine is sourced from PubChem (CID 22253378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).