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

C29H30N4O6S — CID 76684867

IUPAC2,2-dimethyl-3-[6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-3-pyridinyl]propanoic acid
SMILESCN1C(=O)CCC1c1cc2[nH]c(-c3ccc(CC(C)(C)C(=O)O)cn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C29H30N4O6S/c1-29(2,28(35)36)14-17-5-7-21(30-15-17)23-11-18-12-25(39-19-6-9-26(31-16-19)40(4,37)38)20(13-22(18)32-23)24-8-10-27(34)33(24)3/h5-7,9,11-13,15-16,24,32H,8,10,14H2,1-4H3,(H,35,36)
InChIKeyYYXISRAYPWBMSF-UHFFFAOYSA-N
MW562.65 g/mol
LogP4.77
Rot. Bonds8

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

2,2-dimethyl-3-[6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-3-pyridinyl]propanoic acid (PubChem CID 76684867) has the molecular formula C29H30N4O6S and a molecular weight of 562.65 g/mol. Its IUPAC name is 2,2-dimethyl-3-[6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-3-pyridinyl]propanoic acid
PubChem CID76684867
Molecular FormulaC29H30N4O6S
Molecular Weight562.65 g/mol
Exact Mass562.19
IUPAC Name2,2-dimethyl-3-[6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-3-pyridinyl]propanoic acid
SMILESCN1C(=O)CCC1c1cc2[nH]c(-c3ccc(CC(C)(C)C(=O)O)cn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C29H30N4O6S/c1-29(2,28(35)36)14-17-5-7-21(30-15-17)23-11-18-12-25(39-19-6-9-26(31-16-19)40(4,37)38)20(13-22(18)32-23)24-8-10-27(34)33(24)3/h5-7,9,11-13,15-16,24,32H,8,10,14H2,1-4H3,(H,35,36)
InChIKeyYYXISRAYPWBMSF-UHFFFAOYSA-N
XLogP4.77
TPSA142.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.65
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-3-pyridinyl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-3-pyridinyl]propanoic acid (CID 76684867) is 2,2-dimethyl-3-[6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-3-pyridinyl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-3-pyridinyl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-3-pyridinyl]propanoic acid is CN1C(=O)CCC1c1cc2[nH]c(-c3ccc(CC(C)(C)C(=O)O)cn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1.
What is the InChIKey of 2,2-dimethyl-3-[6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-3-pyridinyl]propanoic acid?
The InChIKey is YYXISRAYPWBMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6S/c1-29(2,28(35)36)14-17-5-7-21(30-15-17)23-11-18-12-25(39-19-6-9-26(31-16-19)40(4,37)38)20(13-22(18)32-23)24-8-10-27(34)33(24)3/h5-7,9,11-13,15-16,24,32H,8,10,14H2,1-4H3,(H,35,36).
What are the key properties of 2,2-dimethyl-3-[6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-3-pyridinyl]propanoic acid?
2,2-dimethyl-3-[6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-3-pyridinyl]propanoic acid has a molecular weight of 562.65 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[6-[6-(1-methyl-5-oxopyrrolidin-2-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 76684867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).