6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(4-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine

C29H34N4O3S — CID 127046815

IUPAC6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(4-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine
SMILESCC(C)CS(=O)(=O)n1ccc2c(-c3ccc(OCc4ccccc4)cc3)cc(N3CCN(C)CC3)nc21
InChIInChI=1S/C29H34N4O3S/c1-22(2)21-37(34,35)33-14-13-26-27(19-28(30-29(26)33)32-17-15-31(3)16-18-32)24-9-11-25(12-10-24)36-20-23-7-5-4-6-8-23/h4-14,19,22H,15-18,20-21H2,1-3H3
InChIKeyPOFPGNGXPMKIRD-UHFFFAOYSA-N
MW518.68 g/mol
LogP4.87
Rot. Bonds8

About 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(4-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine

6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(4-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine (PubChem CID 127046815) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(4-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(4-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine
PubChem CID127046815
Molecular FormulaC29H34N4O3S
Molecular Weight518.68 g/mol
Exact Mass518.24
IUPAC Name6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(4-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine
SMILESCC(C)CS(=O)(=O)n1ccc2c(-c3ccc(OCc4ccccc4)cc3)cc(N3CCN(C)CC3)nc21
InChIInChI=1S/C29H34N4O3S/c1-22(2)21-37(34,35)33-14-13-26-27(19-28(30-29(26)33)32-17-15-31(3)16-18-32)24-9-11-25(12-10-24)36-20-23-7-5-4-6-8-23/h4-14,19,22H,15-18,20-21H2,1-3H3
InChIKeyPOFPGNGXPMKIRD-UHFFFAOYSA-N
XLogP4.87
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(4-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(4-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine (CID 127046815) is 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(4-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(4-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(4-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine is CC(C)CS(=O)(=O)n1ccc2c(-c3ccc(OCc4ccccc4)cc3)cc(N3CCN(C)CC3)nc21.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(4-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine?
The InChIKey is POFPGNGXPMKIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3S/c1-22(2)21-37(34,35)33-14-13-26-27(19-28(30-29(26)33)32-17-15-31(3)16-18-32)24-9-11-25(12-10-24)36-20-23-7-5-4-6-8-23/h4-14,19,22H,15-18,20-21H2,1-3H3.
What are the key properties of 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(4-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine?
6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(4-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine has a molecular weight of 518.68 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(4-phenylmethoxyphenyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 127046815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).