2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid

C19H14ClNO2S — CID 25106680

IUPAC2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2csc3ccc(Cl)cc23)c2ccccc12
InChIInChI=1S/C19H14ClNO2S/c20-14-5-6-18-16(8-14)13(11-24-18)10-21-9-12(7-19(22)23)15-3-1-2-4-17(15)21/h1-6,8-9,11H,7,10H2,(H,22,23)
InChIKeyKBJXYZOLDZKNLI-UHFFFAOYSA-N
MW355.85 g/mol
LogP5.18
Rot. Bonds4

About 2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid

2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid (PubChem CID 25106680) has the molecular formula C19H14ClNO2S and a molecular weight of 355.85 g/mol. Its IUPAC name is 2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid
PubChem CID25106680
Molecular FormulaC19H14ClNO2S
Molecular Weight355.85 g/mol
Exact Mass355.04
IUPAC Name2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2csc3ccc(Cl)cc23)c2ccccc12
InChIInChI=1S/C19H14ClNO2S/c20-14-5-6-18-16(8-14)13(11-24-18)10-21-9-12(7-19(22)23)15-3-1-2-4-17(15)21/h1-6,8-9,11H,7,10H2,(H,22,23)
InChIKeyKBJXYZOLDZKNLI-UHFFFAOYSA-N
XLogP5.18
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.85
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid (CID 25106680) is 2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid is O=C(O)Cc1cn(Cc2csc3ccc(Cl)cc23)c2ccccc12.
What is the InChIKey of 2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid?
The InChIKey is KBJXYZOLDZKNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO2S/c20-14-5-6-18-16(8-14)13(11-24-18)10-21-9-12(7-19(22)23)15-3-1-2-4-17(15)21/h1-6,8-9,11H,7,10H2,(H,22,23).
What are the key properties of 2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid?
2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid has a molecular weight of 355.85 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 25106680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).