5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid

C21H25N3O6S — CID 66911918

IUPAC5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2ccc(OCCN(CCO)c3ccccc3NS(C)(=O)=O)cc12
InChIInChI=1S/C21H25N3O6S/c1-14-16-13-15(7-8-17(16)22-20(14)21(26)27)30-12-10-24(9-11-25)19-6-4-3-5-18(19)23-31(2,28)29/h3-8,13,22-23,25H,9-12H2,1-2H3,(H,26,27)
InChIKeyUHXLPAKQPLLKRO-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.42
Rot. Bonds10

About 5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid

5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid (PubChem CID 66911918) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid
PubChem CID66911918
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2ccc(OCCN(CCO)c3ccccc3NS(C)(=O)=O)cc12
InChIInChI=1S/C21H25N3O6S/c1-14-16-13-15(7-8-17(16)22-20(14)21(26)27)30-12-10-24(9-11-25)19-6-4-3-5-18(19)23-31(2,28)29/h3-8,13,22-23,25H,9-12H2,1-2H3,(H,26,27)
InChIKeyUHXLPAKQPLLKRO-UHFFFAOYSA-N
XLogP2.42
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid (CID 66911918) is 5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid is Cc1c(C(=O)O)[nH]c2ccc(OCCN(CCO)c3ccccc3NS(C)(=O)=O)cc12.
What is the InChIKey of 5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid?
The InChIKey is UHXLPAKQPLLKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-14-16-13-15(7-8-17(16)22-20(14)21(26)27)30-12-10-24(9-11-25)19-6-4-3-5-18(19)23-31(2,28)29/h3-8,13,22-23,25H,9-12H2,1-2H3,(H,26,27).
What are the key properties of 5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid?
5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid has a molecular weight of 447.51 g/mol, XLogP of 2.42, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 66911918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).