2-(1H-indol-6-yl)-3-[2-[2-[(1-methylsulfinylpyrrolidin-3-yl)methyl]-1,3-dihydroisoindol-5-yl]ethynyl]benzoic acid

C31H29N3O3S — CID 166656388

IUPAC2-(1H-indol-6-yl)-3-[2-[2-[(1-methylsulfinylpyrrolidin-3-yl)methyl]-1,3-dihydroisoindol-5-yl]ethynyl]benzoic acid
SMILESCS(=O)N1CCC(CN2Cc3ccc(C#Cc4cccc(C(=O)O)c4-c4ccc5cc[nH]c5c4)cc3C2)C1
InChIInChI=1S/C31H29N3O3S/c1-38(37)34-14-12-22(18-34)17-33-19-26-8-6-21(15-27(26)20-33)5-7-24-3-2-4-28(31(35)36)30(24)25-10-9-23-11-13-32-29(23)16-25/h2-4,6,8-11,13,15-16,22,32H,12,14,17-20H2,1H3,(H,35,36)
InChIKeyOUBLOTLVZDEGLV-UHFFFAOYSA-N
MW523.66 g/mol
LogP4.86
Rot. Bonds5

About 2-(1H-indol-6-yl)-3-[2-[2-[(1-methylsulfinylpyrrolidin-3-yl)methyl]-1,3-dihydroisoindol-5-yl]ethynyl]benzoic acid

2-(1H-indol-6-yl)-3-[2-[2-[(1-methylsulfinylpyrrolidin-3-yl)methyl]-1,3-dihydroisoindol-5-yl]ethynyl]benzoic acid (PubChem CID 166656388) has the molecular formula C31H29N3O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-(1H-indol-6-yl)-3-[2-[2-[(1-methylsulfinylpyrrolidin-3-yl)methyl]-1,3-dihydroisoindol-5-yl]ethynyl]benzoic acid.

Molecular Properties

Compound Name2-(1H-indol-6-yl)-3-[2-[2-[(1-methylsulfinylpyrrolidin-3-yl)methyl]-1,3-dihydroisoindol-5-yl]ethynyl]benzoic acid
PubChem CID166656388
Molecular FormulaC31H29N3O3S
Molecular Weight523.66 g/mol
Exact Mass523.19
IUPAC Name2-(1H-indol-6-yl)-3-[2-[2-[(1-methylsulfinylpyrrolidin-3-yl)methyl]-1,3-dihydroisoindol-5-yl]ethynyl]benzoic acid
SMILESCS(=O)N1CCC(CN2Cc3ccc(C#Cc4cccc(C(=O)O)c4-c4ccc5cc[nH]c5c4)cc3C2)C1
InChIInChI=1S/C31H29N3O3S/c1-38(37)34-14-12-22(18-34)17-33-19-26-8-6-21(15-27(26)20-33)5-7-24-3-2-4-28(31(35)36)30(24)25-10-9-23-11-13-32-29(23)16-25/h2-4,6,8-11,13,15-16,22,32H,12,14,17-20H2,1H3,(H,35,36)
InChIKeyOUBLOTLVZDEGLV-UHFFFAOYSA-N
XLogP4.86
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-6-yl)-3-[2-[2-[(1-methylsulfinylpyrrolidin-3-yl)methyl]-1,3-dihydroisoindol-5-yl]ethynyl]benzoic acid?
The IUPAC name of 2-(1H-indol-6-yl)-3-[2-[2-[(1-methylsulfinylpyrrolidin-3-yl)methyl]-1,3-dihydroisoindol-5-yl]ethynyl]benzoic acid (CID 166656388) is 2-(1H-indol-6-yl)-3-[2-[2-[(1-methylsulfinylpyrrolidin-3-yl)methyl]-1,3-dihydroisoindol-5-yl]ethynyl]benzoic acid.
What is the SMILES notation for 2-(1H-indol-6-yl)-3-[2-[2-[(1-methylsulfinylpyrrolidin-3-yl)methyl]-1,3-dihydroisoindol-5-yl]ethynyl]benzoic acid?
The canonical SMILES for 2-(1H-indol-6-yl)-3-[2-[2-[(1-methylsulfinylpyrrolidin-3-yl)methyl]-1,3-dihydroisoindol-5-yl]ethynyl]benzoic acid is CS(=O)N1CCC(CN2Cc3ccc(C#Cc4cccc(C(=O)O)c4-c4ccc5cc[nH]c5c4)cc3C2)C1.
What is the InChIKey of 2-(1H-indol-6-yl)-3-[2-[2-[(1-methylsulfinylpyrrolidin-3-yl)methyl]-1,3-dihydroisoindol-5-yl]ethynyl]benzoic acid?
The InChIKey is OUBLOTLVZDEGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3S/c1-38(37)34-14-12-22(18-34)17-33-19-26-8-6-21(15-27(26)20-33)5-7-24-3-2-4-28(31(35)36)30(24)25-10-9-23-11-13-32-29(23)16-25/h2-4,6,8-11,13,15-16,22,32H,12,14,17-20H2,1H3,(H,35,36).
What are the key properties of 2-(1H-indol-6-yl)-3-[2-[2-[(1-methylsulfinylpyrrolidin-3-yl)methyl]-1,3-dihydroisoindol-5-yl]ethynyl]benzoic acid?
2-(1H-indol-6-yl)-3-[2-[2-[(1-methylsulfinylpyrrolidin-3-yl)methyl]-1,3-dihydroisoindol-5-yl]ethynyl]benzoic acid has a molecular weight of 523.66 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-6-yl)-3-[2-[2-[(1-methylsulfinylpyrrolidin-3-yl)methyl]-1,3-dihydroisoindol-5-yl]ethynyl]benzoic acid is sourced from PubChem (CID 166656388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).