methyl 6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]pyridine-3-carboxylate

C26H24N4O6S — CID 90253114

IUPACmethyl 6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)c(C4CCC(=O)N4C)cc3[nH]2)nc1
InChIInChI=1S/C26H24N4O6S/c1-30-22(7-9-25(30)31)18-12-20-16(10-21(29-20)19-6-4-15(13-27-19)26(32)35-2)11-23(18)36-17-5-8-24(28-14-17)37(3,33)34/h4-6,8,10-14,22,29H,7,9H2,1-3H3
InChIKeyWFBRJBQNYOSYST-UHFFFAOYSA-N
MW520.57 g/mol
LogP3.90
Rot. Bonds6

About methyl 6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]pyridine-3-carboxylate

methyl 6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]pyridine-3-carboxylate (PubChem CID 90253114) has the molecular formula C26H24N4O6S and a molecular weight of 520.57 g/mol. Its IUPAC name is methyl 6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]pyridine-3-carboxylate
PubChem CID90253114
Molecular FormulaC26H24N4O6S
Molecular Weight520.57 g/mol
Exact Mass520.14
IUPAC Namemethyl 6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)c(C4CCC(=O)N4C)cc3[nH]2)nc1
InChIInChI=1S/C26H24N4O6S/c1-30-22(7-9-25(30)31)18-12-20-16(10-21(29-20)19-6-4-15(13-27-19)26(32)35-2)11-23(18)36-17-5-8-24(28-14-17)37(3,33)34/h4-6,8,10-14,22,29H,7,9H2,1-3H3
InChIKeyWFBRJBQNYOSYST-UHFFFAOYSA-N
XLogP3.90
TPSA131.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]pyridine-3-carboxylate (CID 90253114) is methyl 6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]pyridine-3-carboxylate is COC(=O)c1ccc(-c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)c(C4CCC(=O)N4C)cc3[nH]2)nc1.
What is the InChIKey of methyl 6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]pyridine-3-carboxylate?
The InChIKey is WFBRJBQNYOSYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O6S/c1-30-22(7-9-25(30)31)18-12-20-16(10-21(29-20)19-6-4-15(13-27-19)26(32)35-2)11-23(18)36-17-5-8-24(28-14-17)37(3,33)34/h4-6,8,10-14,22,29H,7,9H2,1-3H3.
What are the key properties of methyl 6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]pyridine-3-carboxylate?
methyl 6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]pyridine-3-carboxylate has a molecular weight of 520.57 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 90253114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).