3-[2-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-1,3-thiazol-5-yl]propanoic acid

C25H24N4O6S2 — CID 76684458

IUPAC3-[2-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCN1C(=O)CCC1c1cc2[nH]c(-c3ncc(CCC(=O)O)s3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C25H24N4O6S2/c1-29-20(5-7-23(29)30)17-11-18-14(9-19(28-18)25-27-13-16(36-25)4-8-24(31)32)10-21(17)35-15-3-6-22(26-12-15)37(2,33)34/h3,6,9-13,20,28H,4-5,7-8H2,1-2H3,(H,31,32)
InChIKeyWWSAOOIZYXPBPR-UHFFFAOYSA-N
MW540.62 g/mol
LogP4.19
Rot. Bonds8

About 3-[2-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-1,3-thiazol-5-yl]propanoic acid

3-[2-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 76684458) has the molecular formula C25H24N4O6S2 and a molecular weight of 540.62 g/mol. Its IUPAC name is 3-[2-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID76684458
Molecular FormulaC25H24N4O6S2
Molecular Weight540.62 g/mol
Exact Mass540.11
IUPAC Name3-[2-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCN1C(=O)CCC1c1cc2[nH]c(-c3ncc(CCC(=O)O)s3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C25H24N4O6S2/c1-29-20(5-7-23(29)30)17-11-18-14(9-19(28-18)25-27-13-16(36-25)4-8-24(31)32)10-21(17)35-15-3-6-22(26-12-15)37(2,33)34/h3,6,9-13,20,28H,4-5,7-8H2,1-2H3,(H,31,32)
InChIKeyWWSAOOIZYXPBPR-UHFFFAOYSA-N
XLogP4.19
TPSA142.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 76684458) is 3-[2-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-1,3-thiazol-5-yl]propanoic acid is CN1C(=O)CCC1c1cc2[nH]c(-c3ncc(CCC(=O)O)s3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1.
What is the InChIKey of 3-[2-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is WWSAOOIZYXPBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O6S2/c1-29-20(5-7-23(29)30)17-11-18-14(9-19(28-18)25-27-13-16(36-25)4-8-24(31)32)10-21(17)35-15-3-6-22(26-12-15)37(2,33)34/h3,6,9-13,20,28H,4-5,7-8H2,1-2H3,(H,31,32).
What are the key properties of 3-[2-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-1,3-thiazol-5-yl]propanoic acid?
3-[2-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 540.62 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 76684458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).