2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1H-indol-3-yl]acetic acid

C22H27N3O6S — CID 66911897

IUPAC2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1H-indol-3-yl]acetic acid
SMILESCc1[nH]c2cc(OCCN(CCO)c3ccccc3NS(C)(=O)=O)ccc2c1CC(=O)O
InChIInChI=1S/C22H27N3O6S/c1-15-18(14-22(27)28)17-8-7-16(13-20(17)23-15)31-12-10-25(9-11-26)21-6-4-3-5-19(21)24-32(2,29)30/h3-8,13,23-24,26H,9-12,14H2,1-2H3,(H,27,28)
InChIKeyLZFPWBPUPPLEJV-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.35
Rot. Bonds11

About 2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1H-indol-3-yl]acetic acid

2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1H-indol-3-yl]acetic acid (PubChem CID 66911897) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1H-indol-3-yl]acetic acid
PubChem CID66911897
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1H-indol-3-yl]acetic acid
SMILESCc1[nH]c2cc(OCCN(CCO)c3ccccc3NS(C)(=O)=O)ccc2c1CC(=O)O
InChIInChI=1S/C22H27N3O6S/c1-15-18(14-22(27)28)17-8-7-16(13-20(17)23-15)31-12-10-25(9-11-26)21-6-4-3-5-19(21)24-32(2,29)30/h3-8,13,23-24,26H,9-12,14H2,1-2H3,(H,27,28)
InChIKeyLZFPWBPUPPLEJV-UHFFFAOYSA-N
XLogP2.35
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.35
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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Related Compounds

6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid
CID 66911821
5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid
CID 66911918
2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1-benzofuran-3-yl]butanoic acid
CID 69062077
ethyl 2-[6-[2-[[(2R)-2-[4-fluoro-3-(methanesulfonamido)phenyl]-2-hydroxyethyl]amino]ethoxy]-2-methyl-1H-indol-3-yl]acetate
CID 10279037
2-[(2-methyl-3-phenyl-1H-indol-6-yl)oxy]ethylcarbamic acid
CID 22141437
N-[5-[2-[benzyl-[2-(9H-carbazol-2-yloxy)ethyl]amino]-1-hydroxyethyl]-2-chlorophenyl]methanesulfonamide;ethane
CID 142048383
N-bromo-N-[2-[2-(9H-carbazol-2-yloxy)ethylamino]phenyl]methanesulfonamide
CID 141028549
N-[3-[(1R)-2-[2-[[3-(2-aminoethyl)-2-methyl-1H-indol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 10204024
2-(6-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 70238324
N-[2-chloro-5-[2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
CID 22141438
N-methylsulfonyl-3-[3-(3-phenoxyphenoxy)propyl]-1H-indole-2-carboxamide
CID 90083863
N-[3-[1-hydroxy-2-[2-[(7-phenyl-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 70034382

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1H-indol-3-yl]acetic acid (CID 66911897) is 2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1H-indol-3-yl]acetic acid is Cc1[nH]c2cc(OCCN(CCO)c3ccccc3NS(C)(=O)=O)ccc2c1CC(=O)O.
What is the InChIKey of 2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1H-indol-3-yl]acetic acid?
The InChIKey is LZFPWBPUPPLEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-15-18(14-22(27)28)17-8-7-16(13-20(17)23-15)31-12-10-25(9-11-26)21-6-4-3-5-19(21)24-32(2,29)30/h3-8,13,23-24,26H,9-12,14H2,1-2H3,(H,27,28).
What are the key properties of 2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1H-indol-3-yl]acetic acid?
2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1H-indol-3-yl]acetic acid has a molecular weight of 461.54 g/mol, XLogP of 2.35, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 66911897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).