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'}

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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).