2-[2-methyl-5-(sulfinomethylamino)-3-[3-(sulfinomethyl)phenoxy]sulfonylindol-1-yl]acetic acid

C19H20N2O9S3 — CID 174492751

IUPAC2-[2-methyl-5-(sulfinomethylamino)-3-[3-(sulfinomethyl)phenoxy]sulfonylindol-1-yl]acetic acid
SMILESCc1c(S(=O)(=O)Oc2cccc(CS(=O)O)c2)c2cc(NCS(=O)O)ccc2n1CC(=O)O
InChIInChI=1S/C19H20N2O9S3/c1-12-19(33(28,29)30-15-4-2-3-13(7-15)10-31(24)25)16-8-14(20-11-32(26)27)5-6-17(16)21(12)9-18(22)23/h2-8,20H,9-11H2,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyWZKVQTZSBHRXPC-UHFFFAOYSA-N
MW516.58 g/mol
LogP2.11
Rot. Bonds10

About 2-[2-methyl-5-(sulfinomethylamino)-3-[3-(sulfinomethyl)phenoxy]sulfonylindol-1-yl]acetic acid

2-[2-methyl-5-(sulfinomethylamino)-3-[3-(sulfinomethyl)phenoxy]sulfonylindol-1-yl]acetic acid (PubChem CID 174492751) has the molecular formula C19H20N2O9S3 and a molecular weight of 516.58 g/mol. Its IUPAC name is 2-[2-methyl-5-(sulfinomethylamino)-3-[3-(sulfinomethyl)phenoxy]sulfonylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-5-(sulfinomethylamino)-3-[3-(sulfinomethyl)phenoxy]sulfonylindol-1-yl]acetic acid
PubChem CID174492751
Molecular FormulaC19H20N2O9S3
Molecular Weight516.58 g/mol
Exact Mass516.03
IUPAC Name2-[2-methyl-5-(sulfinomethylamino)-3-[3-(sulfinomethyl)phenoxy]sulfonylindol-1-yl]acetic acid
SMILESCc1c(S(=O)(=O)Oc2cccc(CS(=O)O)c2)c2cc(NCS(=O)O)ccc2n1CC(=O)O
InChIInChI=1S/C19H20N2O9S3/c1-12-19(33(28,29)30-15-4-2-3-13(7-15)10-31(24)25)16-8-14(20-11-32(26)27)5-6-17(16)21(12)9-18(22)23/h2-8,20H,9-11H2,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyWZKVQTZSBHRXPC-UHFFFAOYSA-N
XLogP2.11
TPSA172.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-chlorophenoxy)sulfonyl-2-methyl-5-(sulfinomethylamino)indol-1-yl]acetic acid
CID 174739753
[[1-(carboxymethyl)-3-(3-methoxyphenoxy)sulfonyl-2-methylindol-4-yl]amino]methanesulfinate
CID 174739741
2-[4-acetamido-3-(3-chlorophenoxy)sulfonyl-2-methylindol-1-yl]acetic acid
CID 174739544
2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid
CID 67159554
2-[4-acetamido-3-(4-ethylsulfonylphenoxy)sulfonyl-2-methylindol-1-yl]acetic acid
CID 174739552
2-[5-fluoro-2-methyl-3-(pyridin-3-ylsulfamoyl)indol-1-yl]acetic acid
CID 11314477
2-(2-methyl-3-sulfamoylindol-1-yl)acetic acid
CID 82696049
2-[5-fluoro-3-[(2-methoxyphenyl)sulfamoyl]-2-methylindol-1-yl]acetic acid
CID 11417943
2-[5-fluoro-3-[fluoro(phenyl)sulfamoyl]-2-methylindol-1-yl]acetic acid
CID 91058598
2-[3-(4-chlorophenyl)sulfonyl-2,5-dimethylindol-1-yl]acetic acid
CID 10407275
2-(3-benzylsulfanyl-5-fluoro-2-methylindol-1-yl)acetic acid
CID 69457532
2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetic acid
CID 67159649

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(sulfinomethylamino)-3-[3-(sulfinomethyl)phenoxy]sulfonylindol-1-yl]acetic acid?
The IUPAC name of 2-[2-methyl-5-(sulfinomethylamino)-3-[3-(sulfinomethyl)phenoxy]sulfonylindol-1-yl]acetic acid (CID 174492751) is 2-[2-methyl-5-(sulfinomethylamino)-3-[3-(sulfinomethyl)phenoxy]sulfonylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-5-(sulfinomethylamino)-3-[3-(sulfinomethyl)phenoxy]sulfonylindol-1-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-5-(sulfinomethylamino)-3-[3-(sulfinomethyl)phenoxy]sulfonylindol-1-yl]acetic acid is Cc1c(S(=O)(=O)Oc2cccc(CS(=O)O)c2)c2cc(NCS(=O)O)ccc2n1CC(=O)O.
What is the InChIKey of 2-[2-methyl-5-(sulfinomethylamino)-3-[3-(sulfinomethyl)phenoxy]sulfonylindol-1-yl]acetic acid?
The InChIKey is WZKVQTZSBHRXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O9S3/c1-12-19(33(28,29)30-15-4-2-3-13(7-15)10-31(24)25)16-8-14(20-11-32(26)27)5-6-17(16)21(12)9-18(22)23/h2-8,20H,9-11H2,1H3,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 2-[2-methyl-5-(sulfinomethylamino)-3-[3-(sulfinomethyl)phenoxy]sulfonylindol-1-yl]acetic acid?
2-[2-methyl-5-(sulfinomethylamino)-3-[3-(sulfinomethyl)phenoxy]sulfonylindol-1-yl]acetic acid has a molecular weight of 516.58 g/mol, XLogP of 2.11, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(sulfinomethylamino)-3-[3-(sulfinomethyl)phenoxy]sulfonylindol-1-yl]acetic acid is sourced from PubChem (CID 174492751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).