5-[4-(2-acetamidoethoxy)phenyl]-6-chloro-1H-indole-3-carboxylic acid

C19H17ClN2O4 — CID 86698591

IUPAC5-[4-(2-acetamidoethoxy)phenyl]-6-chloro-1H-indole-3-carboxylic acid
SMILESCC(=O)NCCOc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1
InChIInChI=1S/C19H17ClN2O4/c1-11(23)21-6-7-26-13-4-2-12(3-5-13)14-8-15-16(19(24)25)10-22-18(15)9-17(14)20/h2-5,8-10,22H,6-7H2,1H3,(H,21,23)(H,24,25)
InChIKeyNWINTRMXZDHKDU-UHFFFAOYSA-N
MW372.81 g/mol
LogP3.70
Rot. Bonds6

About 5-[4-(2-acetamidoethoxy)phenyl]-6-chloro-1H-indole-3-carboxylic acid

5-[4-(2-acetamidoethoxy)phenyl]-6-chloro-1H-indole-3-carboxylic acid (PubChem CID 86698591) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is 5-[4-(2-acetamidoethoxy)phenyl]-6-chloro-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2-acetamidoethoxy)phenyl]-6-chloro-1H-indole-3-carboxylic acid
PubChem CID86698591
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Name5-[4-(2-acetamidoethoxy)phenyl]-6-chloro-1H-indole-3-carboxylic acid
SMILESCC(=O)NCCOc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1
InChIInChI=1S/C19H17ClN2O4/c1-11(23)21-6-7-26-13-4-2-12(3-5-13)14-8-15-16(19(24)25)10-22-18(15)9-17(14)20/h2-5,8-10,22H,6-7H2,1H3,(H,21,23)(H,24,25)
InChIKeyNWINTRMXZDHKDU-UHFFFAOYSA-N
XLogP3.70
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-5-(6-(dimethylamino)-2-methoxypyridin-3-yl)-1H-indole-3-carboxylic acid
CID 71767991
N-[2-(2-chlorophenoxy)ethyl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 3936614
(6-chloro-1H-indol-3-yl)-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 15952129
2-(6-chloro-1H-indol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 54771136
6-Chloro-5-[4-(2-methoxyethoxy)phenyl]-1h-indole-3-carboxylic acid
CID 71765798
6-Chloro-5-(4-methoxy-phenyl)-1H-indole-3-carboxylic acid
CID 71765801
6-chloro-5-{4-[3-(morpholin-4-yl)propoxy]phenyl}-1H-indole-3-carboxylic acid
CID 71765951
6-chloro-5-(2'-hydroxybiphenyl-4-yl)-1H-indole-3-carboxylic acid
CID 71765955
6-chloro-5-[4-(2-hydroxyethoxy)phenyl]-1H-indole-3-carboxylic acid
CID 71766100
4-chloro-N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 73776472
3-chloro-N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 73776473
2-chloro-N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 73776474

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-acetamidoethoxy)phenyl]-6-chloro-1H-indole-3-carboxylic acid?
The IUPAC name of 5-[4-(2-acetamidoethoxy)phenyl]-6-chloro-1H-indole-3-carboxylic acid (CID 86698591) is 5-[4-(2-acetamidoethoxy)phenyl]-6-chloro-1H-indole-3-carboxylic acid.
What is the SMILES notation for 5-[4-(2-acetamidoethoxy)phenyl]-6-chloro-1H-indole-3-carboxylic acid?
The canonical SMILES for 5-[4-(2-acetamidoethoxy)phenyl]-6-chloro-1H-indole-3-carboxylic acid is CC(=O)NCCOc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1.
What is the InChIKey of 5-[4-(2-acetamidoethoxy)phenyl]-6-chloro-1H-indole-3-carboxylic acid?
The InChIKey is NWINTRMXZDHKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-11(23)21-6-7-26-13-4-2-12(3-5-13)14-8-15-16(19(24)25)10-22-18(15)9-17(14)20/h2-5,8-10,22H,6-7H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 5-[4-(2-acetamidoethoxy)phenyl]-6-chloro-1H-indole-3-carboxylic acid?
5-[4-(2-acetamidoethoxy)phenyl]-6-chloro-1H-indole-3-carboxylic acid has a molecular weight of 372.81 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-acetamidoethoxy)phenyl]-6-chloro-1H-indole-3-carboxylic acid is sourced from PubChem (CID 86698591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).