2-(1H-indol-6-yl)-3-[2-[2-(1-methylsulfonylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]ethynyl]benzoic acid

C31H29N3O4S — CID 122688515

IUPAC2-(1H-indol-6-yl)-3-[2-[2-(1-methylsulfonylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]ethynyl]benzoic acid
SMILESCS(=O)(=O)N1CCC(N2CCc3ccc(C#Cc4cccc(C(=O)O)c4-c4ccc5cc[nH]c5c4)cc3C2)C1
InChIInChI=1S/C31H29N3O4S/c1-39(37,38)34-16-13-27(20-34)33-15-12-22-7-5-21(17-26(22)19-33)6-8-24-3-2-4-28(31(35)36)30(24)25-10-9-23-11-14-32-29(23)18-25/h2-5,7,9-11,14,17-18,27,32H,12-13,15-16,19-20H2,1H3,(H,35,36)
InChIKeyJNIZOGSCXXBIOR-UHFFFAOYSA-N
MW539.66 g/mol
LogP4.32
Rot. Bonds4

About 2-(1H-indol-6-yl)-3-[2-[2-(1-methylsulfonylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]ethynyl]benzoic acid

2-(1H-indol-6-yl)-3-[2-[2-(1-methylsulfonylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]ethynyl]benzoic acid (PubChem CID 122688515) has the molecular formula C31H29N3O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is 2-(1H-indol-6-yl)-3-[2-[2-(1-methylsulfonylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]ethynyl]benzoic acid.

Molecular Properties

Compound Name2-(1H-indol-6-yl)-3-[2-[2-(1-methylsulfonylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]ethynyl]benzoic acid
PubChem CID122688515
Molecular FormulaC31H29N3O4S
Molecular Weight539.66 g/mol
Exact Mass539.19
IUPAC Name2-(1H-indol-6-yl)-3-[2-[2-(1-methylsulfonylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]ethynyl]benzoic acid
SMILESCS(=O)(=O)N1CCC(N2CCc3ccc(C#Cc4cccc(C(=O)O)c4-c4ccc5cc[nH]c5c4)cc3C2)C1
InChIInChI=1S/C31H29N3O4S/c1-39(37,38)34-16-13-27(20-34)33-15-12-22-7-5-21(17-26(22)19-33)6-8-24-3-2-4-28(31(35)36)30(24)25-10-9-23-11-14-32-29(23)18-25/h2-5,7,9-11,14,17-18,27,32H,12-13,15-16,19-20H2,1H3,(H,35,36)
InChIKeyJNIZOGSCXXBIOR-UHFFFAOYSA-N
XLogP4.32
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylsulfonylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]ethynyl]benzoic acid?
The IUPAC name of 2-(1H-indol-6-yl)-3-[2-[2-(1-methylsulfonylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]ethynyl]benzoic acid (CID 122688515) is 2-(1H-indol-6-yl)-3-[2-[2-(1-methylsulfonylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]ethynyl]benzoic acid.
What is the SMILES notation for 2-(1H-indol-6-yl)-3-[2-[2-(1-methylsulfonylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]ethynyl]benzoic acid?
The canonical SMILES for 2-(1H-indol-6-yl)-3-[2-[2-(1-methylsulfonylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]ethynyl]benzoic acid is CS(=O)(=O)N1CCC(N2CCc3ccc(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-methylsulfonylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]ethynyl]benzoic acid?
The InChIKey is JNIZOGSCXXBIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4S/c1-39(37,38)34-16-13-27(20-34)33-15-12-22-7-5-21(17-26(22)19-33)6-8-24-3-2-4-28(31(35)36)30(24)25-10-9-23-11-14-32-29(23)18-25/h2-5,7,9-11,14,17-18,27,32H,12-13,15-16,19-20H2,1H3,(H,35,36).
What are the key properties of 2-(1H-indol-6-yl)-3-[2-[2-(1-methylsulfonylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]ethynyl]benzoic acid?
2-(1H-indol-6-yl)-3-[2-[2-(1-methylsulfonylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]ethynyl]benzoic acid has a molecular weight of 539.66 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-6-yl)-3-[2-[2-(1-methylsulfonylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]ethynyl]benzoic acid is sourced from PubChem (CID 122688515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).