2-[4-acetamido-3-(3-chlorophenoxy)sulfonyl-2-methylindol-1-yl]acetic acid

C19H17ClN2O6S — CID 174739544

IUPAC2-[4-acetamido-3-(3-chlorophenoxy)sulfonyl-2-methylindol-1-yl]acetic acid
SMILESCC(=O)Nc1cccc2c1c(S(=O)(=O)Oc1cccc(Cl)c1)c(C)n2CC(=O)O
InChIInChI=1S/C19H17ClN2O6S/c1-11-19(29(26,27)28-14-6-3-5-13(20)9-14)18-15(21-12(2)23)7-4-8-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyKTAMXJGVEPTCDV-UHFFFAOYSA-N
MW436.87 g/mol
LogP3.41
Rot. Bonds6

About 2-[4-acetamido-3-(3-chlorophenoxy)sulfonyl-2-methylindol-1-yl]acetic acid

2-[4-acetamido-3-(3-chlorophenoxy)sulfonyl-2-methylindol-1-yl]acetic acid (PubChem CID 174739544) has the molecular formula C19H17ClN2O6S and a molecular weight of 436.87 g/mol. Its IUPAC name is 2-[4-acetamido-3-(3-chlorophenoxy)sulfonyl-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-acetamido-3-(3-chlorophenoxy)sulfonyl-2-methylindol-1-yl]acetic acid
PubChem CID174739544
Molecular FormulaC19H17ClN2O6S
Molecular Weight436.87 g/mol
Exact Mass436.05
IUPAC Name2-[4-acetamido-3-(3-chlorophenoxy)sulfonyl-2-methylindol-1-yl]acetic acid
SMILESCC(=O)Nc1cccc2c1c(S(=O)(=O)Oc1cccc(Cl)c1)c(C)n2CC(=O)O
InChIInChI=1S/C19H17ClN2O6S/c1-11-19(29(26,27)28-14-6-3-5-13(20)9-14)18-15(21-12(2)23)7-4-8-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyKTAMXJGVEPTCDV-UHFFFAOYSA-N
XLogP3.41
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-acetamido-3-(4-ethylsulfonylphenoxy)sulfonyl-2-methylindol-1-yl]acetic acid
CID 174739552
[[1-(carboxymethyl)-3-(3-methoxyphenoxy)sulfonyl-2-methylindol-4-yl]amino]methanesulfinate
CID 174739741
2-[4-acetamido-3-(4-chlorophenoxy)-2-methylindol-1-yl]acetic acid
CID 11682247
2-[3-(4-chlorophenoxy)-4-(methanesulfonamido)-2-methylindol-1-yl]acetic acid
CID 11611215
2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethyl-4-methylsulfonylindol-1-yl]acetic acid
CID 21077815
2-[4-(methanesulfonamido)-3-(3-methoxyphenyl)sulfanyl-2-methylindol-1-yl]acetic acid
CID 11212310
2-[2-methyl-5-(sulfinomethylamino)-3-[3-(sulfinomethyl)phenoxy]sulfonylindol-1-yl]acetic acid
CID 174492751
2-(2-methyl-3-sulfamoylindol-1-yl)acetic acid
CID 82696049
N-(3-acetamido-2-methylphenyl)-2-(3-chlorophenoxy)propanamide
CID 134019227
(3-chlorophenyl) benzenesulfonate
CID 21122232
2-[4-(benzylamino)-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
CID 141369830
2-[3-(2-chlorophenoxy)sulfonyl-2-methyl-5-(sulfinomethylamino)indol-1-yl]acetic acid
CID 174739753

Frequently Asked Questions

What is the IUPAC name of 2-[4-acetamido-3-(3-chlorophenoxy)sulfonyl-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[4-acetamido-3-(3-chlorophenoxy)sulfonyl-2-methylindol-1-yl]acetic acid (CID 174739544) is 2-[4-acetamido-3-(3-chlorophenoxy)sulfonyl-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-acetamido-3-(3-chlorophenoxy)sulfonyl-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[4-acetamido-3-(3-chlorophenoxy)sulfonyl-2-methylindol-1-yl]acetic acid is CC(=O)Nc1cccc2c1c(S(=O)(=O)Oc1cccc(Cl)c1)c(C)n2CC(=O)O.
What is the InChIKey of 2-[4-acetamido-3-(3-chlorophenoxy)sulfonyl-2-methylindol-1-yl]acetic acid?
The InChIKey is KTAMXJGVEPTCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O6S/c1-11-19(29(26,27)28-14-6-3-5-13(20)9-14)18-15(21-12(2)23)7-4-8-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 2-[4-acetamido-3-(3-chlorophenoxy)sulfonyl-2-methylindol-1-yl]acetic acid?
2-[4-acetamido-3-(3-chlorophenoxy)sulfonyl-2-methylindol-1-yl]acetic acid has a molecular weight of 436.87 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetamido-3-(3-chlorophenoxy)sulfonyl-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 174739544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).