4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)-3-(3-propan-2-yloxyphenyl)pyrrolo[2,3-b]pyridine

C27H29ClN4O — CID 53250164

IUPAC4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)-3-(3-propan-2-yloxyphenyl)pyrrolo[2,3-b]pyridine
SMILESCC(C)Oc1cccc(-c2c(-c3ccc(N4CCNCC4)cc3)n(C)c3nccc(Cl)c23)c1
InChIInChI=1S/C27H29ClN4O/c1-18(2)33-22-6-4-5-20(17-22)24-25-23(28)11-12-30-27(25)31(3)26(24)19-7-9-21(10-8-19)32-15-13-29-14-16-32/h4-12,17-18,29H,13-16H2,1-3H3
InChIKeyRFFCVXYSQCRWFP-UHFFFAOYSA-N
MW461.01 g/mol
LogP5.76
Rot. Bonds5

About 4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)-3-(3-propan-2-yloxyphenyl)pyrrolo[2,3-b]pyridine

4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)-3-(3-propan-2-yloxyphenyl)pyrrolo[2,3-b]pyridine (PubChem CID 53250164) has the molecular formula C27H29ClN4O and a molecular weight of 461.01 g/mol. Its IUPAC name is 4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)-3-(3-propan-2-yloxyphenyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)-3-(3-propan-2-yloxyphenyl)pyrrolo[2,3-b]pyridine
PubChem CID53250164
Molecular FormulaC27H29ClN4O
Molecular Weight461.01 g/mol
Exact Mass460.20
IUPAC Name4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)-3-(3-propan-2-yloxyphenyl)pyrrolo[2,3-b]pyridine
SMILESCC(C)Oc1cccc(-c2c(-c3ccc(N4CCNCC4)cc3)n(C)c3nccc(Cl)c23)c1
InChIInChI=1S/C27H29ClN4O/c1-18(2)33-22-6-4-5-20(17-22)24-25-23(28)11-12-30-27(25)31(3)26(24)19-7-9-21(10-8-19)32-15-13-29-14-16-32/h4-12,17-18,29H,13-16H2,1-3H3
InChIKeyRFFCVXYSQCRWFP-UHFFFAOYSA-N
XLogP5.76
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)-3-(3-propan-2-yloxyphenyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)-3-(3-propan-2-yloxyphenyl)pyrrolo[2,3-b]pyridine (CID 53250164) is 4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)-3-(3-propan-2-yloxyphenyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)-3-(3-propan-2-yloxyphenyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)-3-(3-propan-2-yloxyphenyl)pyrrolo[2,3-b]pyridine is CC(C)Oc1cccc(-c2c(-c3ccc(N4CCNCC4)cc3)n(C)c3nccc(Cl)c23)c1.
What is the InChIKey of 4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)-3-(3-propan-2-yloxyphenyl)pyrrolo[2,3-b]pyridine?
The InChIKey is RFFCVXYSQCRWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O/c1-18(2)33-22-6-4-5-20(17-22)24-25-23(28)11-12-30-27(25)31(3)26(24)19-7-9-21(10-8-19)32-15-13-29-14-16-32/h4-12,17-18,29H,13-16H2,1-3H3.
What are the key properties of 4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)-3-(3-propan-2-yloxyphenyl)pyrrolo[2,3-b]pyridine?
4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)-3-(3-propan-2-yloxyphenyl)pyrrolo[2,3-b]pyridine has a molecular weight of 461.01 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)-3-(3-propan-2-yloxyphenyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 53250164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).