4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoic acid

C17H13Cl2NO3 — CID 11279537

IUPAC4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)ccc1-c1cc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C17H13Cl2NO3/c1-2-23-16-7-9(17(21)22)3-4-11(16)15-6-10-5-12(18)13(19)8-14(10)20-15/h3-8,20H,2H2,1H3,(H,21,22)
InChIKeyFQJDJGZCZSOONJ-UHFFFAOYSA-N
MW350.20 g/mol
LogP5.24
Rot. Bonds4

About 4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoic acid

4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoic acid (PubChem CID 11279537) has the molecular formula C17H13Cl2NO3 and a molecular weight of 350.20 g/mol. Its IUPAC name is 4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoic acid.

Molecular Properties

Compound Name4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoic acid
PubChem CID11279537
Molecular FormulaC17H13Cl2NO3
Molecular Weight350.20 g/mol
Exact Mass349.03
IUPAC Name4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)ccc1-c1cc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C17H13Cl2NO3/c1-2-23-16-7-9(17(21)22)3-4-11(16)15-6-10-5-12(18)13(19)8-14(10)20-15/h3-8,20H,2H2,1H3,(H,21,22)
InChIKeyFQJDJGZCZSOONJ-UHFFFAOYSA-N
XLogP5.24
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.20
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxy-N-pentan-3-ylbenzamide
CID 71150812
5-[(2R,6S)-4-[[4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoyl]amino]-2,6-dimethylpiperidin-1-yl]pentanoic acid
CID 91166332
4-(5,6-dichloro-1H-indol-2-yl)-3-(2-hydroxyethoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 22675058
4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzaldehyde;N,2,2,6,6-pentamethylpiperidin-4-amine
CID 143128730
4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid
CID 122385640
3-chloro-4-(2-ethoxyphenoxy)benzoic acid
CID 63089145
4-ethoxy-3-ethynylbenzoic acid
CID 138986371
3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxybenzoic acid
CID 22052399
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzoic acid
CID 4769645
3-chloro-5-ethoxy-4-fluorobenzoic acid
CID 164895505
3-ethoxy-4-formylbenzoic acid
CID 21100742
2-(2-hydroxyphenyl)-1H-indole-5-carboxylic acid
CID 54131699

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoic acid?
The IUPAC name of 4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoic acid (CID 11279537) is 4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoic acid.
What is the SMILES notation for 4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoic acid?
The canonical SMILES for 4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoic acid is CCOc1cc(C(=O)O)ccc1-c1cc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of 4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoic acid?
The InChIKey is FQJDJGZCZSOONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO3/c1-2-23-16-7-9(17(21)22)3-4-11(16)15-6-10-5-12(18)13(19)8-14(10)20-15/h3-8,20H,2H2,1H3,(H,21,22).
What are the key properties of 4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoic acid?
4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoic acid has a molecular weight of 350.20 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzoic acid is sourced from PubChem (CID 11279537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).