1-methyl-6-[4-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]-2-(4-methylsulfonylphenyl)pyrrolo[3,2-b]pyridine

C29H34N4O2S — CID 162736533

IUPAC1-methyl-6-[4-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]-2-(4-methylsulfonylphenyl)pyrrolo[3,2-b]pyridine
SMILESCC(C)N1CCN(c2ccc(-c3cnc4cc(-c5ccc(S(C)(=O)=O)cc5)n(C)c4c3)cc2)C[C@@H]1C
InChIInChI=1S/C29H34N4O2S/c1-20(2)33-15-14-32(19-21(33)3)25-10-6-22(7-11-25)24-16-29-27(30-18-24)17-28(31(29)4)23-8-12-26(13-9-23)36(5,34)35/h6-13,16-18,20-21H,14-15,19H2,1-5H3/t21-/m0/s1
InChIKeyYUVCUWCTIZCDOE-NRFANRHFSA-N
MW502.68 g/mol
LogP5.23
Rot. Bonds5

About 1-methyl-6-[4-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]-2-(4-methylsulfonylphenyl)pyrrolo[3,2-b]pyridine

1-methyl-6-[4-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]-2-(4-methylsulfonylphenyl)pyrrolo[3,2-b]pyridine (PubChem CID 162736533) has the molecular formula C29H34N4O2S and a molecular weight of 502.68 g/mol. Its IUPAC name is 1-methyl-6-[4-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]-2-(4-methylsulfonylphenyl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-methyl-6-[4-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]-2-(4-methylsulfonylphenyl)pyrrolo[3,2-b]pyridine
PubChem CID162736533
Molecular FormulaC29H34N4O2S
Molecular Weight502.68 g/mol
Exact Mass502.24
IUPAC Name1-methyl-6-[4-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]-2-(4-methylsulfonylphenyl)pyrrolo[3,2-b]pyridine
SMILESCC(C)N1CCN(c2ccc(-c3cnc4cc(-c5ccc(S(C)(=O)=O)cc5)n(C)c4c3)cc2)C[C@@H]1C
InChIInChI=1S/C29H34N4O2S/c1-20(2)33-15-14-32(19-21(33)3)25-10-6-22(7-11-25)24-16-29-27(30-18-24)17-28(31(29)4)23-8-12-26(13-9-23)36(5,34)35/h6-13,16-18,20-21H,14-15,19H2,1-5H3/t21-/m0/s1
InChIKeyYUVCUWCTIZCDOE-NRFANRHFSA-N
XLogP5.23
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[4-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]-2-(4-methylsulfonylphenyl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-methyl-6-[4-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]-2-(4-methylsulfonylphenyl)pyrrolo[3,2-b]pyridine (CID 162736533) is 1-methyl-6-[4-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]-2-(4-methylsulfonylphenyl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-methyl-6-[4-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]-2-(4-methylsulfonylphenyl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-methyl-6-[4-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]-2-(4-methylsulfonylphenyl)pyrrolo[3,2-b]pyridine is CC(C)N1CCN(c2ccc(-c3cnc4cc(-c5ccc(S(C)(=O)=O)cc5)n(C)c4c3)cc2)C[C@@H]1C.
What is the InChIKey of 1-methyl-6-[4-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]-2-(4-methylsulfonylphenyl)pyrrolo[3,2-b]pyridine?
The InChIKey is YUVCUWCTIZCDOE-NRFANRHFSA-N. The full InChI is InChI=1S/C29H34N4O2S/c1-20(2)33-15-14-32(19-21(33)3)25-10-6-22(7-11-25)24-16-29-27(30-18-24)17-28(31(29)4)23-8-12-26(13-9-23)36(5,34)35/h6-13,16-18,20-21H,14-15,19H2,1-5H3/t21-/m0/s1.
What are the key properties of 1-methyl-6-[4-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]-2-(4-methylsulfonylphenyl)pyrrolo[3,2-b]pyridine?
1-methyl-6-[4-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]-2-(4-methylsulfonylphenyl)pyrrolo[3,2-b]pyridine has a molecular weight of 502.68 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[4-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]-2-(4-methylsulfonylphenyl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 162736533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).