3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole-2-carboxylic acid

C18H25N3O4S — CID 19417475

IUPAC3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole-2-carboxylic acid
SMILESCN(C)CCc1c(C(=O)O)[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12
InChIInChI=1S/C18H25N3O4S/c1-20(2)10-7-14-15-11-13(5-6-16(15)19-17(14)18(22)23)12-26(24,25)21-8-3-4-9-21/h5-6,11,19H,3-4,7-10,12H2,1-2H3,(H,22,23)
InChIKeyDPNOUXJERSIDDG-UHFFFAOYSA-N
MW379.48 g/mol
LogP1.90
Rot. Bonds7

About 3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole-2-carboxylic acid

3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole-2-carboxylic acid (PubChem CID 19417475) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole-2-carboxylic acid
PubChem CID19417475
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole-2-carboxylic acid
SMILESCN(C)CCc1c(C(=O)O)[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12
InChIInChI=1S/C18H25N3O4S/c1-20(2)10-7-14-15-11-13(5-6-16(15)19-17(14)18(22)23)12-26(24,25)21-8-3-4-9-21/h5-6,11,19H,3-4,7-10,12H2,1-2H3,(H,22,23)
InChIKeyDPNOUXJERSIDDG-UHFFFAOYSA-N
XLogP1.90
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole-2-carboxylic acid 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

N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine;bis(2-hydroxybenzoic acid)
CID 67157590
3-[2-(dimethylamino)ethyl]-5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indole-2-carboxylic acid
CID 10449364
[3-[2-(dimethylamino)ethyl]-2-methyl-1H-indol-5-yl]methanesulfonamide
CID 69456536
2-[5-[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl]-1H-indol-3-yl]-N,N-dimethylethanamine
CID 162623876
2-[1-tert-butyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N,N-dimethylethanamine
CID 59825321
N,N-dimethyl-2-[6-(morpholin-4-ylsulfonylmethyl)naphthalen-2-yl]ethanamine
CID 19012555
(2R)-2,4-dihydroxy-4-oxobutanoate;dimethyl-[2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethyl]azanium
CID 139060330
3-(piperidin-1-ylsulfonylmethyl)benzoic acid
CID 43173213
N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-2-yl]ethanamine oxide
CID 171035544
1-[3-[[3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)-1H-indol-2-yl]methyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
CID 169438957
4-(1-aminoethoxy)-4-oxo-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]butanoic acid
CID 67534964
3-[2-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]-5-(methylsulfamoylmethyl)-1H-indole-2-carboxylic acid
CID 67759124

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole-2-carboxylic acid (CID 19417475) is 3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole-2-carboxylic acid is CN(C)CCc1c(C(=O)O)[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole-2-carboxylic acid?
The InChIKey is DPNOUXJERSIDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-20(2)10-7-14-15-11-13(5-6-16(15)19-17(14)18(22)23)12-26(24,25)21-8-3-4-9-21/h5-6,11,19H,3-4,7-10,12H2,1-2H3,(H,22,23).
What are the key properties of 3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole-2-carboxylic acid?
3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole-2-carboxylic acid has a molecular weight of 379.48 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 19417475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).