3,6-dimethyl-1-pentan-3-yl-4-(2,4,6-trimethylphenoxy)-3H-pyrrolo[3,2-c]pyridin-2-one

C23H30N2O2 — CID 22253373

IUPAC3,6-dimethyl-1-pentan-3-yl-4-(2,4,6-trimethylphenoxy)-3H-pyrrolo[3,2-c]pyridin-2-one
SMILESCCC(CC)N1C(=O)C(C)c2c1cc(C)nc2Oc1c(C)cc(C)cc1C
InChIInChI=1S/C23H30N2O2/c1-8-18(9-2)25-19-12-16(6)24-22(20(19)17(7)23(25)26)27-21-14(4)10-13(3)11-15(21)5/h10-12,17-18H,8-9H2,1-7H3
InChIKeyDBZTZEYLPWXIRQ-UHFFFAOYSA-N
MW366.51 g/mol
LogP5.75
Rot. Bonds5

About 3,6-dimethyl-1-pentan-3-yl-4-(2,4,6-trimethylphenoxy)-3H-pyrrolo[3,2-c]pyridin-2-one

3,6-dimethyl-1-pentan-3-yl-4-(2,4,6-trimethylphenoxy)-3H-pyrrolo[3,2-c]pyridin-2-one (PubChem CID 22253373) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 3,6-dimethyl-1-pentan-3-yl-4-(2,4,6-trimethylphenoxy)-3H-pyrrolo[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name3,6-dimethyl-1-pentan-3-yl-4-(2,4,6-trimethylphenoxy)-3H-pyrrolo[3,2-c]pyridin-2-one
PubChem CID22253373
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name3,6-dimethyl-1-pentan-3-yl-4-(2,4,6-trimethylphenoxy)-3H-pyrrolo[3,2-c]pyridin-2-one
SMILESCCC(CC)N1C(=O)C(C)c2c1cc(C)nc2Oc1c(C)cc(C)cc1C
InChIInChI=1S/C23H30N2O2/c1-8-18(9-2)25-19-12-16(6)24-22(20(19)17(7)23(25)26)27-21-14(4)10-13(3)11-15(21)5/h10-12,17-18H,8-9H2,1-7H3
InChIKeyDBZTZEYLPWXIRQ-UHFFFAOYSA-N
XLogP5.75
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1-pentan-3-yl-4-(2,4,6-trimethylphenoxy)-3H-pyrrolo[3,2-c]pyridin-2-one?
The IUPAC name of 3,6-dimethyl-1-pentan-3-yl-4-(2,4,6-trimethylphenoxy)-3H-pyrrolo[3,2-c]pyridin-2-one (CID 22253373) is 3,6-dimethyl-1-pentan-3-yl-4-(2,4,6-trimethylphenoxy)-3H-pyrrolo[3,2-c]pyridin-2-one.
What is the SMILES notation for 3,6-dimethyl-1-pentan-3-yl-4-(2,4,6-trimethylphenoxy)-3H-pyrrolo[3,2-c]pyridin-2-one?
The canonical SMILES for 3,6-dimethyl-1-pentan-3-yl-4-(2,4,6-trimethylphenoxy)-3H-pyrrolo[3,2-c]pyridin-2-one is CCC(CC)N1C(=O)C(C)c2c1cc(C)nc2Oc1c(C)cc(C)cc1C.
What is the InChIKey of 3,6-dimethyl-1-pentan-3-yl-4-(2,4,6-trimethylphenoxy)-3H-pyrrolo[3,2-c]pyridin-2-one?
The InChIKey is DBZTZEYLPWXIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-8-18(9-2)25-19-12-16(6)24-22(20(19)17(7)23(25)26)27-21-14(4)10-13(3)11-15(21)5/h10-12,17-18H,8-9H2,1-7H3.
What are the key properties of 3,6-dimethyl-1-pentan-3-yl-4-(2,4,6-trimethylphenoxy)-3H-pyrrolo[3,2-c]pyridin-2-one?
3,6-dimethyl-1-pentan-3-yl-4-(2,4,6-trimethylphenoxy)-3H-pyrrolo[3,2-c]pyridin-2-one has a molecular weight of 366.51 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1-pentan-3-yl-4-(2,4,6-trimethylphenoxy)-3H-pyrrolo[3,2-c]pyridin-2-one is sourced from PubChem (CID 22253373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).