[[1-(carboxymethyl)-3-(3-methoxyphenoxy)sulfonyl-2-methylindol-4-yl]amino]methanesulfinate

C19H19N2O8S2- — CID 174739741

IUPAC[[1-(carboxymethyl)-3-(3-methoxyphenoxy)sulfonyl-2-methylindol-4-yl]amino]methanesulfinate
SMILESCOc1cccc(OS(=O)(=O)c2c(C)n(CC(=O)O)c3cccc(NCS(=O)[O-])c23)c1
InChIInChI=1S/C19H20N2O8S2/c1-12-19(31(26,27)29-14-6-3-5-13(9-14)28-2)18-15(20-11-30(24)25)7-4-8-16(18)21(12)10-17(22)23/h3-9,20H,10-11H2,1-2H3,(H,22,23)(H,24,25)/p-1
InChIKeyIVMHVMOMZHQJNA-UHFFFAOYSA-M
MW467.50 g/mol
LogP2.06
Rot. Bonds9

About [[1-(carboxymethyl)-3-(3-methoxyphenoxy)sulfonyl-2-methylindol-4-yl]amino]methanesulfinate

[[1-(carboxymethyl)-3-(3-methoxyphenoxy)sulfonyl-2-methylindol-4-yl]amino]methanesulfinate (PubChem CID 174739741) has the molecular formula C19H19N2O8S2- and a molecular weight of 467.50 g/mol. Its IUPAC name is [[1-(carboxymethyl)-3-(3-methoxyphenoxy)sulfonyl-2-methylindol-4-yl]amino]methanesulfinate.

Molecular Properties

Compound Name[[1-(carboxymethyl)-3-(3-methoxyphenoxy)sulfonyl-2-methylindol-4-yl]amino]methanesulfinate
PubChem CID174739741
Molecular FormulaC19H19N2O8S2-
Molecular Weight467.50 g/mol
Exact Mass467.06
IUPAC Name[[1-(carboxymethyl)-3-(3-methoxyphenoxy)sulfonyl-2-methylindol-4-yl]amino]methanesulfinate
SMILESCOc1cccc(OS(=O)(=O)c2c(C)n(CC(=O)O)c3cccc(NCS(=O)[O-])c23)c1
InChIInChI=1S/C19H20N2O8S2/c1-12-19(31(26,27)29-14-6-3-5-13(9-14)28-2)18-15(20-11-30(24)25)7-4-8-16(18)21(12)10-17(22)23/h3-9,20H,10-11H2,1-2H3,(H,22,23)(H,24,25)/p-1
InChIKeyIVMHVMOMZHQJNA-UHFFFAOYSA-M
XLogP2.06
TPSA146.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [[1-(carboxymethyl)-3-(3-methoxyphenoxy)sulfonyl-2-methylindol-4-yl]amino]methanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-acetamido-3-(3-chlorophenoxy)sulfonyl-2-methylindol-1-yl]acetic acid
CID 174739544
2-[4-acetamido-3-(4-ethylsulfonylphenoxy)sulfonyl-2-methylindol-1-yl]acetic acid
CID 174739552
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-[3-(2-chlorophenoxy)sulfonyl-2-methyl-5-(sulfinomethylamino)indol-1-yl]acetic acid
CID 174739753
2-(2-methyl-3-sulfamoylindol-1-yl)acetic acid
CID 82696049
2-[3-(4-chlorophenoxy)-4-(methanesulfonamido)-2-methylindol-1-yl]acetic acid
CID 11611215
2-[5-fluoro-3-[(2-methoxyphenyl)sulfamoyl]-2-methylindol-1-yl]acetic acid
CID 11417943
2-(2,3,4-trimethylindol-1-yl)acetic acid
CID 21386792
2-[4-acetamido-3-(4-chlorophenoxy)-2-methylindol-1-yl]acetic acid
CID 11682247
2-[4-(benzylamino)-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
CID 141369830
methyl 3-(3-methoxyphenoxy)sulfonylbenzoate
CID 31701900

Frequently Asked Questions

What is the IUPAC name of [[1-(carboxymethyl)-3-(3-methoxyphenoxy)sulfonyl-2-methylindol-4-yl]amino]methanesulfinate?
The IUPAC name of [[1-(carboxymethyl)-3-(3-methoxyphenoxy)sulfonyl-2-methylindol-4-yl]amino]methanesulfinate (CID 174739741) is [[1-(carboxymethyl)-3-(3-methoxyphenoxy)sulfonyl-2-methylindol-4-yl]amino]methanesulfinate.
What is the SMILES notation for [[1-(carboxymethyl)-3-(3-methoxyphenoxy)sulfonyl-2-methylindol-4-yl]amino]methanesulfinate?
The canonical SMILES for [[1-(carboxymethyl)-3-(3-methoxyphenoxy)sulfonyl-2-methylindol-4-yl]amino]methanesulfinate is COc1cccc(OS(=O)(=O)c2c(C)n(CC(=O)O)c3cccc(NCS(=O)[O-])c23)c1.
What is the InChIKey of [[1-(carboxymethyl)-3-(3-methoxyphenoxy)sulfonyl-2-methylindol-4-yl]amino]methanesulfinate?
The InChIKey is IVMHVMOMZHQJNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20N2O8S2/c1-12-19(31(26,27)29-14-6-3-5-13(9-14)28-2)18-15(20-11-30(24)25)7-4-8-16(18)21(12)10-17(22)23/h3-9,20H,10-11H2,1-2H3,(H,22,23)(H,24,25)/p-1.
What are the key properties of [[1-(carboxymethyl)-3-(3-methoxyphenoxy)sulfonyl-2-methylindol-4-yl]amino]methanesulfinate?
[[1-(carboxymethyl)-3-(3-methoxyphenoxy)sulfonyl-2-methylindol-4-yl]amino]methanesulfinate has a molecular weight of 467.50 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(carboxymethyl)-3-(3-methoxyphenoxy)sulfonyl-2-methylindol-4-yl]amino]methanesulfinate is sourced from PubChem (CID 174739741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).