5-chloro-3-[2-oxo-2-(N,2,5-trimethylanilino)ethyl]-1H-indole-2-carboxylic acid

C20H19ClN2O3 — CID 15989960

IUPAC5-chloro-3-[2-oxo-2-(N,2,5-trimethylanilino)ethyl]-1H-indole-2-carboxylic acid
SMILESCc1ccc(C)c(N(C)C(=O)Cc2c(C(=O)O)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C20H19ClN2O3/c1-11-4-5-12(2)17(8-11)23(3)18(24)10-15-14-9-13(21)6-7-16(14)22-19(15)20(25)26/h4-9,22H,10H2,1-3H3,(H,25,26)
InChIKeyZHDSIZIKSAEKSK-UHFFFAOYSA-N
MW370.84 g/mol
LogP4.34
Rot. Bonds4

About 5-chloro-3-[2-oxo-2-(N,2,5-trimethylanilino)ethyl]-1H-indole-2-carboxylic acid

5-chloro-3-[2-oxo-2-(N,2,5-trimethylanilino)ethyl]-1H-indole-2-carboxylic acid (PubChem CID 15989960) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is 5-chloro-3-[2-oxo-2-(N,2,5-trimethylanilino)ethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[2-oxo-2-(N,2,5-trimethylanilino)ethyl]-1H-indole-2-carboxylic acid
PubChem CID15989960
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name5-chloro-3-[2-oxo-2-(N,2,5-trimethylanilino)ethyl]-1H-indole-2-carboxylic acid
SMILESCc1ccc(C)c(N(C)C(=O)Cc2c(C(=O)O)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C20H19ClN2O3/c1-11-4-5-12(2)17(8-11)23(3)18(24)10-15-14-9-13(21)6-7-16(14)22-19(15)20(25)26/h4-9,22H,10H2,1-3H3,(H,25,26)
InChIKeyZHDSIZIKSAEKSK-UHFFFAOYSA-N
XLogP4.34
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-oxo-2-(N,2,5-trimethylanilino)ethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[2-oxo-2-(N,2,5-trimethylanilino)ethyl]-1H-indole-2-carboxylic acid (CID 15989960) is 5-chloro-3-[2-oxo-2-(N,2,5-trimethylanilino)ethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[2-oxo-2-(N,2,5-trimethylanilino)ethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[2-oxo-2-(N,2,5-trimethylanilino)ethyl]-1H-indole-2-carboxylic acid is Cc1ccc(C)c(N(C)C(=O)Cc2c(C(=O)O)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-3-[2-oxo-2-(N,2,5-trimethylanilino)ethyl]-1H-indole-2-carboxylic acid?
The InChIKey is ZHDSIZIKSAEKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-11-4-5-12(2)17(8-11)23(3)18(24)10-15-14-9-13(21)6-7-16(14)22-19(15)20(25)26/h4-9,22H,10H2,1-3H3,(H,25,26).
What are the key properties of 5-chloro-3-[2-oxo-2-(N,2,5-trimethylanilino)ethyl]-1H-indole-2-carboxylic acid?
5-chloro-3-[2-oxo-2-(N,2,5-trimethylanilino)ethyl]-1H-indole-2-carboxylic acid has a molecular weight of 370.84 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-oxo-2-(N,2,5-trimethylanilino)ethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 15989960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).