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

C22H21Cl2NO5 — CID 11113761

IUPAC1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid
SMILESO=C(O)CCCCCn1c(C(=O)O)cc2cc(OCc3c(Cl)cccc3Cl)ccc21
InChIInChI=1S/C22H21Cl2NO5/c23-17-5-4-6-18(24)16(17)13-30-15-8-9-19-14(11-15)12-20(22(28)29)25(19)10-3-1-2-7-21(26)27/h4-6,8-9,11-12H,1-3,7,10,13H2,(H,26,27)(H,28,29)
InChIKeyJTGPYFFQVOIJKR-UHFFFAOYSA-N
MW450.32 g/mol
LogP5.87
Rot. Bonds10

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

1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid (PubChem CID 11113761) has the molecular formula C22H21Cl2NO5 and a molecular weight of 450.32 g/mol. Its IUPAC name is 1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid
PubChem CID11113761
Molecular FormulaC22H21Cl2NO5
Molecular Weight450.32 g/mol
Exact Mass449.08
IUPAC Name1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid
SMILESO=C(O)CCCCCn1c(C(=O)O)cc2cc(OCc3c(Cl)cccc3Cl)ccc21
InChIInChI=1S/C22H21Cl2NO5/c23-17-5-4-6-18(24)16(17)13-30-15-8-9-19-14(11-15)12-20(22(28)29)25(19)10-3-1-2-7-21(26)27/h4-6,8-9,11-12H,1-3,7,10,13H2,(H,26,27)(H,28,29)
InChIKeyJTGPYFFQVOIJKR-UHFFFAOYSA-N
XLogP5.87
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.32
LogP ≤ 55.87
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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Related Compounds

Indomethacin
CID 3715
Ethyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
CID 27861
Methyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
CID 15339
Indomethacin farnesil
CID 5282183
5-(phenylmethoxy)-1H-indole-2-carboxylic acid
CID 81146
5-Methoxy-1-methyl-1H-indole-2-carboxylic acid
CID 647460
1-(4-Chlorobenzyl)-5-methoxy-2-methylindole-3-acetic acid
CID 4059895
1-(4-chlorobenzoyl)-5-methoxy-1H-indole-3-acetic acid
CID 4711697
Indomethacin analog 1
CID 11394647
L 748780
CID 127942
6-Chloro-3-[3-(4-Chloro-3,5-Dimethylphenoxy)propyl]-1h-Indole-2-Carboxylic Acid
CID 70680244
4,6-dichloro-5-(4-hydroxy-3-isopropylphenoxy)-1H-indole-2-carboxylic acid
CID 9951790

Frequently Asked Questions

What is the IUPAC name of 1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid?
The IUPAC name of 1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid (CID 11113761) is 1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid.
What is the SMILES notation for 1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid?
The canonical SMILES for 1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid is O=C(O)CCCCCn1c(C(=O)O)cc2cc(OCc3c(Cl)cccc3Cl)ccc21.
What is the InChIKey of 1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid?
The InChIKey is JTGPYFFQVOIJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2NO5/c23-17-5-4-6-18(24)16(17)13-30-15-8-9-19-14(11-15)12-20(22(28)29)25(19)10-3-1-2-7-21(26)27/h4-6,8-9,11-12H,1-3,7,10,13H2,(H,26,27)(H,28,29).
What are the key properties of 1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid?
1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid has a molecular weight of 450.32 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid is sourced from PubChem (CID 11113761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).