2-(1H-indol-6-yl)-3-[2-[2-(thiomorpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]benzoic acid

C30H25N3O2S — CID 166656761

IUPAC2-(1H-indol-6-yl)-3-[2-[2-(thiomorpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]benzoic acid
SMILESO=C(O)c1cccc(C#Cc2ccc3cc(CN4CCSCC4)[nH]c3c2)c1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C30H25N3O2S/c34-30(35)26-3-1-2-22(29(26)24-9-8-21-10-11-31-27(21)18-24)6-4-20-5-7-23-17-25(32-28(23)16-20)19-33-12-14-36-15-13-33/h1-3,5,7-11,16-18,31-32H,12-15,19H2,(H,34,35)
InChIKeyDMLIBFDEHVQESB-UHFFFAOYSA-N
MW491.62 g/mol
LogP5.96
Rot. Bonds4

About 2-(1H-indol-6-yl)-3-[2-[2-(thiomorpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]benzoic acid

2-(1H-indol-6-yl)-3-[2-[2-(thiomorpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]benzoic acid (PubChem CID 166656761) has the molecular formula C30H25N3O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-(1H-indol-6-yl)-3-[2-[2-(thiomorpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]benzoic acid.

Molecular Properties

Compound Name2-(1H-indol-6-yl)-3-[2-[2-(thiomorpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]benzoic acid
PubChem CID166656761
Molecular FormulaC30H25N3O2S
Molecular Weight491.62 g/mol
Exact Mass491.17
IUPAC Name2-(1H-indol-6-yl)-3-[2-[2-(thiomorpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]benzoic acid
SMILESO=C(O)c1cccc(C#Cc2ccc3cc(CN4CCSCC4)[nH]c3c2)c1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C30H25N3O2S/c34-30(35)26-3-1-2-22(29(26)24-9-8-21-10-11-31-27(21)18-24)6-4-20-5-7-23-17-25(32-28(23)16-20)19-33-12-14-36-15-13-33/h1-3,5,7-11,16-18,31-32H,12-15,19H2,(H,34,35)
InChIKeyDMLIBFDEHVQESB-UHFFFAOYSA-N
XLogP5.96
TPSA72.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 55.96
H-Bond Donors ≤ 53
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-(thiomorpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]benzoic acid?
The IUPAC name of 2-(1H-indol-6-yl)-3-[2-[2-(thiomorpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]benzoic acid (CID 166656761) is 2-(1H-indol-6-yl)-3-[2-[2-(thiomorpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]benzoic acid.
What is the SMILES notation for 2-(1H-indol-6-yl)-3-[2-[2-(thiomorpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]benzoic acid?
The canonical SMILES for 2-(1H-indol-6-yl)-3-[2-[2-(thiomorpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]benzoic acid is O=C(O)c1cccc(C#Cc2ccc3cc(CN4CCSCC4)[nH]c3c2)c1-c1ccc2cc[nH]c2c1.
What is the InChIKey of 2-(1H-indol-6-yl)-3-[2-[2-(thiomorpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]benzoic acid?
The InChIKey is DMLIBFDEHVQESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O2S/c34-30(35)26-3-1-2-22(29(26)24-9-8-21-10-11-31-27(21)18-24)6-4-20-5-7-23-17-25(32-28(23)16-20)19-33-12-14-36-15-13-33/h1-3,5,7-11,16-18,31-32H,12-15,19H2,(H,34,35).
What are the key properties of 2-(1H-indol-6-yl)-3-[2-[2-(thiomorpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]benzoic acid?
2-(1H-indol-6-yl)-3-[2-[2-(thiomorpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]benzoic acid has a molecular weight of 491.62 g/mol, XLogP of 5.96, 4 rotatable bonds, 3 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-(thiomorpholin-4-ylmethyl)-1H-indol-6-yl]ethynyl]benzoic acid is sourced from PubChem (CID 166656761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).