2-[4-[3-(5,7-dichloro-2-methylquinolin-8-yl)oxypropoxy]-1H-indol-3-yl]acetic acid

C23H20Cl2N2O4 — CID 68895283

IUPAC2-[4-[3-(5,7-dichloro-2-methylquinolin-8-yl)oxypropoxy]-1H-indol-3-yl]acetic acid
SMILESCc1ccc2c(Cl)cc(Cl)c(OCCCOc3cccc4[nH]cc(CC(=O)O)c34)c2n1
InChIInChI=1S/C23H20Cl2N2O4/c1-13-6-7-15-16(24)11-17(25)23(22(15)27-13)31-9-3-8-30-19-5-2-4-18-21(19)14(12-26-18)10-20(28)29/h2,4-7,11-12,26H,3,8-10H2,1H3,(H,28,29)
InChIKeySFPNAAWXABNFGF-UHFFFAOYSA-N
MW459.33 g/mol
LogP5.81
Rot. Bonds8

About 2-[4-[3-(5,7-dichloro-2-methylquinolin-8-yl)oxypropoxy]-1H-indol-3-yl]acetic acid

2-[4-[3-(5,7-dichloro-2-methylquinolin-8-yl)oxypropoxy]-1H-indol-3-yl]acetic acid (PubChem CID 68895283) has the molecular formula C23H20Cl2N2O4 and a molecular weight of 459.33 g/mol. Its IUPAC name is 2-[4-[3-(5,7-dichloro-2-methylquinolin-8-yl)oxypropoxy]-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(5,7-dichloro-2-methylquinolin-8-yl)oxypropoxy]-1H-indol-3-yl]acetic acid
PubChem CID68895283
Molecular FormulaC23H20Cl2N2O4
Molecular Weight459.33 g/mol
Exact Mass458.08
IUPAC Name2-[4-[3-(5,7-dichloro-2-methylquinolin-8-yl)oxypropoxy]-1H-indol-3-yl]acetic acid
SMILESCc1ccc2c(Cl)cc(Cl)c(OCCCOc3cccc4[nH]cc(CC(=O)O)c34)c2n1
InChIInChI=1S/C23H20Cl2N2O4/c1-13-6-7-15-16(24)11-17(25)23(22(15)27-13)31-9-3-8-30-19-5-2-4-18-21(19)14(12-26-18)10-20(28)29/h2,4-7,11-12,26H,3,8-10H2,1H3,(H,28,29)
InChIKeySFPNAAWXABNFGF-UHFFFAOYSA-N
XLogP5.81
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.33
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5,7-dichloro-2-methylquinolin-8-yl)oxypropoxy]-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-(5,7-dichloro-2-methylquinolin-8-yl)oxypropoxy]-1H-indol-3-yl]acetic acid (CID 68895283) is 2-[4-[3-(5,7-dichloro-2-methylquinolin-8-yl)oxypropoxy]-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(5,7-dichloro-2-methylquinolin-8-yl)oxypropoxy]-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(5,7-dichloro-2-methylquinolin-8-yl)oxypropoxy]-1H-indol-3-yl]acetic acid is Cc1ccc2c(Cl)cc(Cl)c(OCCCOc3cccc4[nH]cc(CC(=O)O)c34)c2n1.
What is the InChIKey of 2-[4-[3-(5,7-dichloro-2-methylquinolin-8-yl)oxypropoxy]-1H-indol-3-yl]acetic acid?
The InChIKey is SFPNAAWXABNFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O4/c1-13-6-7-15-16(24)11-17(25)23(22(15)27-13)31-9-3-8-30-19-5-2-4-18-21(19)14(12-26-18)10-20(28)29/h2,4-7,11-12,26H,3,8-10H2,1H3,(H,28,29).
What are the key properties of 2-[4-[3-(5,7-dichloro-2-methylquinolin-8-yl)oxypropoxy]-1H-indol-3-yl]acetic acid?
2-[4-[3-(5,7-dichloro-2-methylquinolin-8-yl)oxypropoxy]-1H-indol-3-yl]acetic acid has a molecular weight of 459.33 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5,7-dichloro-2-methylquinolin-8-yl)oxypropoxy]-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 68895283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).