methyl 3-[1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl]propanoate

C27H25N3O4S — CID 150348349

IUPACmethyl 3-[1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl]propanoate
SMILESCOC(=O)CCc1ccc2c(c1)c(-c1cc3cccnc3n1S(=O)(=O)c1ccc(C)cc1)cn2C
InChIInChI=1S/C27H25N3O4S/c1-18-6-10-21(11-7-18)35(32,33)30-25(16-20-5-4-14-28-27(20)30)23-17-29(2)24-12-8-19(15-22(23)24)9-13-26(31)34-3/h4-8,10-12,14-17H,9,13H2,1-3H3
InChIKeyGTEWMEIIBPVCLC-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.85
Rot. Bonds6

About methyl 3-[1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl]propanoate

methyl 3-[1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl]propanoate (PubChem CID 150348349) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is methyl 3-[1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl]propanoate
PubChem CID150348349
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Namemethyl 3-[1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl]propanoate
SMILESCOC(=O)CCc1ccc2c(c1)c(-c1cc3cccnc3n1S(=O)(=O)c1ccc(C)cc1)cn2C
InChIInChI=1S/C27H25N3O4S/c1-18-6-10-21(11-7-18)35(32,33)30-25(16-20-5-4-14-28-27(20)30)23-17-29(2)24-12-8-19(15-22(23)24)9-13-26(31)34-3/h4-8,10-12,14-17H,9,13H2,1-3H3
InChIKeyGTEWMEIIBPVCLC-UHFFFAOYSA-N
XLogP4.85
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl]propanoate?
The IUPAC name of methyl 3-[1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl]propanoate (CID 150348349) is methyl 3-[1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl]propanoate?
The canonical SMILES for methyl 3-[1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl]propanoate is COC(=O)CCc1ccc2c(c1)c(-c1cc3cccnc3n1S(=O)(=O)c1ccc(C)cc1)cn2C.
What is the InChIKey of methyl 3-[1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl]propanoate?
The InChIKey is GTEWMEIIBPVCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-18-6-10-21(11-7-18)35(32,33)30-25(16-20-5-4-14-28-27(20)30)23-17-29(2)24-12-8-19(15-22(23)24)9-13-26(31)34-3/h4-8,10-12,14-17H,9,13H2,1-3H3.
What are the key properties of methyl 3-[1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl]propanoate?
methyl 3-[1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl]propanoate has a molecular weight of 487.58 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl]propanoate is sourced from PubChem (CID 150348349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).