3-[5-[2-(dimethylsulfamoylamino)ethyl]-3-(pyridin-3-ylmethyl)-1H-indol-2-yl]propanoic acid

C21H26N4O4S — CID 67619114

IUPAC3-[5-[2-(dimethylsulfamoylamino)ethyl]-3-(pyridin-3-ylmethyl)-1H-indol-2-yl]propanoic acid
SMILESCN(C)S(=O)(=O)NCCc1ccc2[nH]c(CCC(=O)O)c(Cc3cccnc3)c2c1
InChIInChI=1S/C21H26N4O4S/c1-25(2)30(28,29)23-11-9-15-5-6-19-17(12-15)18(13-16-4-3-10-22-14-16)20(24-19)7-8-21(26)27/h3-6,10,12,14,23-24H,7-9,11,13H2,1-2H3,(H,26,27)
InChIKeySSNIMMLSTRCEPY-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.11
Rot. Bonds10

About 3-[5-[2-(dimethylsulfamoylamino)ethyl]-3-(pyridin-3-ylmethyl)-1H-indol-2-yl]propanoic acid

3-[5-[2-(dimethylsulfamoylamino)ethyl]-3-(pyridin-3-ylmethyl)-1H-indol-2-yl]propanoic acid (PubChem CID 67619114) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-[5-[2-(dimethylsulfamoylamino)ethyl]-3-(pyridin-3-ylmethyl)-1H-indol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-(dimethylsulfamoylamino)ethyl]-3-(pyridin-3-ylmethyl)-1H-indol-2-yl]propanoic acid
PubChem CID67619114
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name3-[5-[2-(dimethylsulfamoylamino)ethyl]-3-(pyridin-3-ylmethyl)-1H-indol-2-yl]propanoic acid
SMILESCN(C)S(=O)(=O)NCCc1ccc2[nH]c(CCC(=O)O)c(Cc3cccnc3)c2c1
InChIInChI=1S/C21H26N4O4S/c1-25(2)30(28,29)23-11-9-15-5-6-19-17(12-15)18(13-16-4-3-10-22-14-16)20(24-19)7-8-21(26)27/h3-6,10,12,14,23-24H,7-9,11,13H2,1-2H3,(H,26,27)
InChIKeySSNIMMLSTRCEPY-UHFFFAOYSA-N
XLogP2.11
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.11
H-Bond Donors ≤ 53
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-[5-[2-(dimethylsulfamoylamino)ethyl]-3-(pyridin-3-ylmethyl)-1H-indol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[2-(dimethylsulfamoylamino)ethyl]-3-(pyridin-3-ylmethyl)-1H-indol-2-yl]propanoic acid (CID 67619114) is 3-[5-[2-(dimethylsulfamoylamino)ethyl]-3-(pyridin-3-ylmethyl)-1H-indol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2-(dimethylsulfamoylamino)ethyl]-3-(pyridin-3-ylmethyl)-1H-indol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-(dimethylsulfamoylamino)ethyl]-3-(pyridin-3-ylmethyl)-1H-indol-2-yl]propanoic acid is CN(C)S(=O)(=O)NCCc1ccc2[nH]c(CCC(=O)O)c(Cc3cccnc3)c2c1.
What is the InChIKey of 3-[5-[2-(dimethylsulfamoylamino)ethyl]-3-(pyridin-3-ylmethyl)-1H-indol-2-yl]propanoic acid?
The InChIKey is SSNIMMLSTRCEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-25(2)30(28,29)23-11-9-15-5-6-19-17(12-15)18(13-16-4-3-10-22-14-16)20(24-19)7-8-21(26)27/h3-6,10,12,14,23-24H,7-9,11,13H2,1-2H3,(H,26,27).
What are the key properties of 3-[5-[2-(dimethylsulfamoylamino)ethyl]-3-(pyridin-3-ylmethyl)-1H-indol-2-yl]propanoic acid?
3-[5-[2-(dimethylsulfamoylamino)ethyl]-3-(pyridin-3-ylmethyl)-1H-indol-2-yl]propanoic acid has a molecular weight of 430.53 g/mol, XLogP of 2.11, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(dimethylsulfamoylamino)ethyl]-3-(pyridin-3-ylmethyl)-1H-indol-2-yl]propanoic acid is sourced from PubChem (CID 67619114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).