5-[bis(2-chloroethyl)sulfamoyl]-1H-indole-3-carboxylic acid

C13H14Cl2N2O4S — CID 1097626

IUPAC5-[bis(2-chloroethyl)sulfamoyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2ccc(S(=O)(=O)N(CCCl)CCCl)cc12
InChIInChI=1S/C13H14Cl2N2O4S/c14-3-5-17(6-4-15)22(20,21)9-1-2-12-10(7-9)11(8-16-12)13(18)19/h1-2,7-8,16H,3-6H2,(H,18,19)
InChIKeyXNCVEGWDJODWJT-UHFFFAOYSA-N
MW365.24 g/mol
LogP2.33
Rot. Bonds7

About 5-[bis(2-chloroethyl)sulfamoyl]-1H-indole-3-carboxylic acid

5-[bis(2-chloroethyl)sulfamoyl]-1H-indole-3-carboxylic acid (PubChem CID 1097626) has the molecular formula C13H14Cl2N2O4S and a molecular weight of 365.24 g/mol. Its IUPAC name is 5-[bis(2-chloroethyl)sulfamoyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name5-[bis(2-chloroethyl)sulfamoyl]-1H-indole-3-carboxylic acid
PubChem CID1097626
Molecular FormulaC13H14Cl2N2O4S
Molecular Weight365.24 g/mol
Exact Mass364.01
IUPAC Name5-[bis(2-chloroethyl)sulfamoyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2ccc(S(=O)(=O)N(CCCl)CCCl)cc12
InChIInChI=1S/C13H14Cl2N2O4S/c14-3-5-17(6-4-15)22(20,21)9-1-2-12-10(7-9)11(8-16-12)13(18)19/h1-2,7-8,16H,3-6H2,(H,18,19)
InChIKeyXNCVEGWDJODWJT-UHFFFAOYSA-N
XLogP2.33
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.24
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Indole-3-Carboxylic Acid
CID 69867
Anthranilic acid deriv., 23
CID 25263377
Anthranilic acid deriv., 29
CID 25263383
US20240002339, Example 14
CID 171034129
1H-Indole-3-carboxylic acid, 5-(4-morpholinylsulfonyl)-
CID 658161
1H-Indole-3-carboxylic acid, 5-((diethylamino)sulfonyl)-1-methyl-
CID 663444
2-[(3E)-2-oxo-5-sulfamoyl-2,3-dihydro-1H-indol-3-ylidene]-2-(1H-pyrrol-2-yl)acetic acid
CID 21957770
US20240002339, Example 40
CID 171034149
1H-Indole-3-carboxylic acid, 5-((diethylamino)sulfonyl)-
CID 762629
1H-Indole-3-carboxylic acid, 5-((dimethylamino)sulfonyl)-1-methyl-
CID 3078350
1H-Indole-3-carboxylic acid, 5-((dimethylamino)sulfonyl)-1-ethyl-
CID 3078351
5-fluoro-1H-indole-3-carboxylic acid
CID 17750930

Frequently Asked Questions

What is the IUPAC name of 5-[bis(2-chloroethyl)sulfamoyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 5-[bis(2-chloroethyl)sulfamoyl]-1H-indole-3-carboxylic acid (CID 1097626) is 5-[bis(2-chloroethyl)sulfamoyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 5-[bis(2-chloroethyl)sulfamoyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 5-[bis(2-chloroethyl)sulfamoyl]-1H-indole-3-carboxylic acid is O=C(O)c1c[nH]c2ccc(S(=O)(=O)N(CCCl)CCCl)cc12.
What is the InChIKey of 5-[bis(2-chloroethyl)sulfamoyl]-1H-indole-3-carboxylic acid?
The InChIKey is XNCVEGWDJODWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O4S/c14-3-5-17(6-4-15)22(20,21)9-1-2-12-10(7-9)11(8-16-12)13(18)19/h1-2,7-8,16H,3-6H2,(H,18,19).
What are the key properties of 5-[bis(2-chloroethyl)sulfamoyl]-1H-indole-3-carboxylic acid?
5-[bis(2-chloroethyl)sulfamoyl]-1H-indole-3-carboxylic acid has a molecular weight of 365.24 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(2-chloroethyl)sulfamoyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 1097626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).