2-[5-methoxy-1-(2-methoxy-2-oxoethyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-6-yl]oxybutanedioic acid

C30H27N3O10S — CID 67147664

IUPAC2-[5-methoxy-1-(2-methoxy-2-oxoethyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-6-yl]oxybutanedioic acid
SMILESCOC(=O)Cn1cc(-c2cc3cccnc3n2S(=O)(=O)c2ccc(C)cc2)c2cc(OC)c(OC(CC(=O)O)C(=O)O)cc21
InChIInChI=1S/C30H27N3O10S/c1-17-6-8-19(9-7-17)44(39,40)33-23(11-18-5-4-10-31-29(18)33)21-15-32(16-28(36)42-3)22-13-25(24(41-2)12-20(21)22)43-26(30(37)38)14-27(34)35/h4-13,15,26H,14,16H2,1-3H3,(H,34,35)(H,37,38)
InChIKeySVAONQMCMGFGAP-UHFFFAOYSA-N
MW621.62 g/mol
LogP3.69
Rot. Bonds11

About 2-[5-methoxy-1-(2-methoxy-2-oxoethyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-6-yl]oxybutanedioic acid

2-[5-methoxy-1-(2-methoxy-2-oxoethyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-6-yl]oxybutanedioic acid (PubChem CID 67147664) has the molecular formula C30H27N3O10S and a molecular weight of 621.62 g/mol. Its IUPAC name is 2-[5-methoxy-1-(2-methoxy-2-oxoethyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-6-yl]oxybutanedioic acid.

Molecular Properties

Compound Name2-[5-methoxy-1-(2-methoxy-2-oxoethyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-6-yl]oxybutanedioic acid
PubChem CID67147664
Molecular FormulaC30H27N3O10S
Molecular Weight621.62 g/mol
Exact Mass621.14
IUPAC Name2-[5-methoxy-1-(2-methoxy-2-oxoethyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-6-yl]oxybutanedioic acid
SMILESCOC(=O)Cn1cc(-c2cc3cccnc3n2S(=O)(=O)c2ccc(C)cc2)c2cc(OC)c(OC(CC(=O)O)C(=O)O)cc21
InChIInChI=1S/C30H27N3O10S/c1-17-6-8-19(9-7-17)44(39,40)33-23(11-18-5-4-10-31-29(18)33)21-15-32(16-28(36)42-3)22-13-25(24(41-2)12-20(21)22)43-26(30(37)38)14-27(34)35/h4-13,15,26H,14,16H2,1-3H3,(H,34,35)(H,37,38)
InChIKeySVAONQMCMGFGAP-UHFFFAOYSA-N
XLogP3.69
TPSA176.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.62
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-1-(2-methoxy-2-oxoethyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-6-yl]oxybutanedioic acid?
The IUPAC name of 2-[5-methoxy-1-(2-methoxy-2-oxoethyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-6-yl]oxybutanedioic acid (CID 67147664) is 2-[5-methoxy-1-(2-methoxy-2-oxoethyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-6-yl]oxybutanedioic acid.
What is the SMILES notation for 2-[5-methoxy-1-(2-methoxy-2-oxoethyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-6-yl]oxybutanedioic acid?
The canonical SMILES for 2-[5-methoxy-1-(2-methoxy-2-oxoethyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-6-yl]oxybutanedioic acid is COC(=O)Cn1cc(-c2cc3cccnc3n2S(=O)(=O)c2ccc(C)cc2)c2cc(OC)c(OC(CC(=O)O)C(=O)O)cc21.
What is the InChIKey of 2-[5-methoxy-1-(2-methoxy-2-oxoethyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-6-yl]oxybutanedioic acid?
The InChIKey is SVAONQMCMGFGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O10S/c1-17-6-8-19(9-7-17)44(39,40)33-23(11-18-5-4-10-31-29(18)33)21-15-32(16-28(36)42-3)22-13-25(24(41-2)12-20(21)22)43-26(30(37)38)14-27(34)35/h4-13,15,26H,14,16H2,1-3H3,(H,34,35)(H,37,38).
What are the key properties of 2-[5-methoxy-1-(2-methoxy-2-oxoethyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-6-yl]oxybutanedioic acid?
2-[5-methoxy-1-(2-methoxy-2-oxoethyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-6-yl]oxybutanedioic acid has a molecular weight of 621.62 g/mol, XLogP of 3.69, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-1-(2-methoxy-2-oxoethyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-6-yl]oxybutanedioic acid is sourced from PubChem (CID 67147664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).