1-(6-carboxyhexyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid

C23H23Cl2NO5 — CID 10874857

IUPAC1-(6-carboxyhexyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid
SMILESO=C(O)CCCCCCn1c(C(=O)O)cc2cc(OCc3c(Cl)cccc3Cl)ccc21
InChIInChI=1S/C23H23Cl2NO5/c24-18-6-5-7-19(25)17(18)14-31-16-9-10-20-15(12-16)13-21(23(29)30)26(20)11-4-2-1-3-8-22(27)28/h5-7,9-10,12-13H,1-4,8,11,14H2,(H,27,28)(H,29,30)
InChIKeyILBYJMKPEIRMSN-UHFFFAOYSA-N
MW464.35 g/mol
LogP6.26
Rot. Bonds11

About 1-(6-carboxyhexyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid

1-(6-carboxyhexyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid (PubChem CID 10874857) has the molecular formula C23H23Cl2NO5 and a molecular weight of 464.35 g/mol. Its IUPAC name is 1-(6-carboxyhexyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(6-carboxyhexyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid
PubChem CID10874857
Molecular FormulaC23H23Cl2NO5
Molecular Weight464.35 g/mol
Exact Mass463.10
IUPAC Name1-(6-carboxyhexyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid
SMILESO=C(O)CCCCCCn1c(C(=O)O)cc2cc(OCc3c(Cl)cccc3Cl)ccc21
InChIInChI=1S/C23H23Cl2NO5/c24-18-6-5-7-19(25)17(18)14-31-16-9-10-20-15(12-16)13-21(23(29)30)26(20)11-4-2-1-3-8-22(27)28/h5-7,9-10,12-13H,1-4,8,11,14H2,(H,27,28)(H,29,30)
InChIKeyILBYJMKPEIRMSN-UHFFFAOYSA-N
XLogP6.26
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.35
LogP ≤ 56.26
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 1-(6-carboxyhexyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid?
The IUPAC name of 1-(6-carboxyhexyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid (CID 10874857) is 1-(6-carboxyhexyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid.
What is the SMILES notation for 1-(6-carboxyhexyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid?
The canonical SMILES for 1-(6-carboxyhexyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid is O=C(O)CCCCCCn1c(C(=O)O)cc2cc(OCc3c(Cl)cccc3Cl)ccc21.
What is the InChIKey of 1-(6-carboxyhexyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid?
The InChIKey is ILBYJMKPEIRMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2NO5/c24-18-6-5-7-19(25)17(18)14-31-16-9-10-20-15(12-16)13-21(23(29)30)26(20)11-4-2-1-3-8-22(27)28/h5-7,9-10,12-13H,1-4,8,11,14H2,(H,27,28)(H,29,30).
What are the key properties of 1-(6-carboxyhexyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid?
1-(6-carboxyhexyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid has a molecular weight of 464.35 g/mol, XLogP of 6.26, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-carboxyhexyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid is sourced from PubChem (CID 10874857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).