2-[5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C31H34FN5O4S — CID 67147431

IUPAC2-[5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCOc1cc2c(-c3cc4cc(F)cnc4n3S(=O)(=O)c3ccc(C)cc3)cn(CCN3CCN(C)CC3)c2cc1OC
InChIInChI=1S/C31H34FN5O4S/c1-21-5-7-24(8-6-21)42(38,39)37-28(16-22-15-23(32)19-33-31(22)37)26-20-36(14-13-35-11-9-34(2)10-12-35)27-18-30(41-4)29(40-3)17-25(26)27/h5-8,15-20H,9-14H2,1-4H3
InChIKeyWRCRSHPCOGKYGD-UHFFFAOYSA-N
MW591.71 g/mol
LogP4.61
Rot. Bonds8

About 2-[5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

2-[5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 67147431) has the molecular formula C31H34FN5O4S and a molecular weight of 591.71 g/mol. Its IUPAC name is 2-[5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-[5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID67147431
Molecular FormulaC31H34FN5O4S
Molecular Weight591.71 g/mol
Exact Mass591.23
IUPAC Name2-[5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCOc1cc2c(-c3cc4cc(F)cnc4n3S(=O)(=O)c3ccc(C)cc3)cn(CCN3CCN(C)CC3)c2cc1OC
InChIInChI=1S/C31H34FN5O4S/c1-21-5-7-24(8-6-21)42(38,39)37-28(16-22-15-23(32)19-33-31(22)37)26-20-36(14-13-35-11-9-34(2)10-12-35)27-18-30(41-4)29(40-3)17-25(26)27/h5-8,15-20H,9-14H2,1-4H3
InChIKeyWRCRSHPCOGKYGD-UHFFFAOYSA-N
XLogP4.61
TPSA81.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.71
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 2-[5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 67147431) is 2-[5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-[5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-[5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is COc1cc2c(-c3cc4cc(F)cnc4n3S(=O)(=O)c3ccc(C)cc3)cn(CCN3CCN(C)CC3)c2cc1OC.
What is the InChIKey of 2-[5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is WRCRSHPCOGKYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O4S/c1-21-5-7-24(8-6-21)42(38,39)37-28(16-22-15-23(32)19-33-31(22)37)26-20-36(14-13-35-11-9-34(2)10-12-35)27-18-30(41-4)29(40-3)17-25(26)27/h5-8,15-20H,9-14H2,1-4H3.
What are the key properties of 2-[5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
2-[5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 591.71 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]-5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67147431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).