1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C29H32ClN3O2 — CID 90380131

IUPAC1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2ccccn2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H32ClN3O2/c1-17-19(3)33(16-23-10-8-9-15-31-23)28-24(17)26(21-11-13-22(30)14-12-21)25(18(2)32-28)27(20(4)34)35-29(5,6)7/h8-15,27H,16H2,1-7H3
InChIKeyYKAUQLSNSVJTTK-UHFFFAOYSA-N
MW490.05 g/mol
LogP7.17
Rot. Bonds6

About 1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 90380131) has the molecular formula C29H32ClN3O2 and a molecular weight of 490.05 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID90380131
Molecular FormulaC29H32ClN3O2
Molecular Weight490.05 g/mol
Exact Mass489.22
IUPAC Name1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2ccccn2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H32ClN3O2/c1-17-19(3)33(16-23-10-8-9-15-31-23)28-24(17)26(21-11-13-22(30)14-12-21)25(18(2)32-28)27(20(4)34)35-29(5,6)7/h8-15,27H,16H2,1-7H3
InChIKeyYKAUQLSNSVJTTK-UHFFFAOYSA-N
XLogP7.17
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.05
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of 1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 90380131) is 1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2ccccn2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is YKAUQLSNSVJTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O2/c1-17-19(3)33(16-23-10-8-9-15-31-23)28-24(17)26(21-11-13-22(30)14-12-21)25(18(2)32-28)27(20(4)34)35-29(5,6)7/h8-15,27H,16H2,1-7H3.
What are the key properties of 1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 490.05 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 90380131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).