2-[6-(2-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid

C25H19ClN2O2S — CID 70292350

IUPAC2-[6-(2-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid
SMILESNc1ccccc1-c1ccc2c(CC(=O)O)cn(Cc3csc4ccc(Cl)cc34)c2c1
InChIInChI=1S/C25H19ClN2O2S/c26-18-6-8-24-21(11-18)17(14-31-24)13-28-12-16(10-25(29)30)20-7-5-15(9-23(20)28)19-3-1-2-4-22(19)27/h1-9,11-12,14H,10,13,27H2,(H,29,30)
InChIKeyUHTRIPNAMDHZPC-UHFFFAOYSA-N
MW446.96 g/mol
LogP6.43
Rot. Bonds5

About 2-[6-(2-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid

2-[6-(2-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid (PubChem CID 70292350) has the molecular formula C25H19ClN2O2S and a molecular weight of 446.96 g/mol. Its IUPAC name is 2-[6-(2-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(2-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid
PubChem CID70292350
Molecular FormulaC25H19ClN2O2S
Molecular Weight446.96 g/mol
Exact Mass446.09
IUPAC Name2-[6-(2-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid
SMILESNc1ccccc1-c1ccc2c(CC(=O)O)cn(Cc3csc4ccc(Cl)cc34)c2c1
InChIInChI=1S/C25H19ClN2O2S/c26-18-6-8-24-21(11-18)17(14-31-24)13-28-12-16(10-25(29)30)20-7-5-15(9-23(20)28)19-3-1-2-4-22(19)27/h1-9,11-12,14H,10,13,27H2,(H,29,30)
InChIKeyUHTRIPNAMDHZPC-UHFFFAOYSA-N
XLogP6.43
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.96
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[6-(2-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid (CID 70292350) is 2-[6-(2-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-(2-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-(2-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid is Nc1ccccc1-c1ccc2c(CC(=O)O)cn(Cc3csc4ccc(Cl)cc34)c2c1.
What is the InChIKey of 2-[6-(2-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid?
The InChIKey is UHTRIPNAMDHZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O2S/c26-18-6-8-24-21(11-18)17(14-31-24)13-28-12-16(10-25(29)30)20-7-5-15(9-23(20)28)19-3-1-2-4-22(19)27/h1-9,11-12,14H,10,13,27H2,(H,29,30).
What are the key properties of 2-[6-(2-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid?
2-[6-(2-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid has a molecular weight of 446.96 g/mol, XLogP of 6.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 70292350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).