2-[6-(4-aminophenoxy)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid

C25H19ClN2O3S — CID 143738311

IUPAC2-[6-(4-aminophenoxy)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid
SMILESNc1ccc(Oc2ccc3c(CC(=O)O)cn(Cc4csc5ccc(Cl)cc45)c3c2)cc1
InChIInChI=1S/C25H19ClN2O3S/c26-17-1-8-24-22(10-17)16(14-32-24)13-28-12-15(9-25(29)30)21-7-6-20(11-23(21)28)31-19-4-2-18(27)3-5-19/h1-8,10-12,14H,9,13,27H2,(H,29,30)
InChIKeyDTJUMFBXWSYELB-UHFFFAOYSA-N
MW462.96 g/mol
LogP6.56
Rot. Bonds6

About 2-[6-(4-aminophenoxy)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid

2-[6-(4-aminophenoxy)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid (PubChem CID 143738311) has the molecular formula C25H19ClN2O3S and a molecular weight of 462.96 g/mol. Its IUPAC name is 2-[6-(4-aminophenoxy)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-aminophenoxy)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid
PubChem CID143738311
Molecular FormulaC25H19ClN2O3S
Molecular Weight462.96 g/mol
Exact Mass462.08
IUPAC Name2-[6-(4-aminophenoxy)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid
SMILESNc1ccc(Oc2ccc3c(CC(=O)O)cn(Cc4csc5ccc(Cl)cc45)c3c2)cc1
InChIInChI=1S/C25H19ClN2O3S/c26-17-1-8-24-22(10-17)16(14-32-24)13-28-12-15(9-25(29)30)21-7-6-20(11-23(21)28)31-19-4-2-18(27)3-5-19/h1-8,10-12,14H,9,13,27H2,(H,29,30)
InChIKeyDTJUMFBXWSYELB-UHFFFAOYSA-N
XLogP6.56
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.96
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-aminophenoxy)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[6-(4-aminophenoxy)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid (CID 143738311) is 2-[6-(4-aminophenoxy)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-(4-aminophenoxy)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-(4-aminophenoxy)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid is Nc1ccc(Oc2ccc3c(CC(=O)O)cn(Cc4csc5ccc(Cl)cc45)c3c2)cc1.
What is the InChIKey of 2-[6-(4-aminophenoxy)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid?
The InChIKey is DTJUMFBXWSYELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O3S/c26-17-1-8-24-22(10-17)16(14-32-24)13-28-12-15(9-25(29)30)21-7-6-20(11-23(21)28)31-19-4-2-18(27)3-5-19/h1-8,10-12,14H,9,13,27H2,(H,29,30).
What are the key properties of 2-[6-(4-aminophenoxy)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid?
2-[6-(4-aminophenoxy)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid has a molecular weight of 462.96 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-aminophenoxy)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 143738311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).