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

C19H22N4O4S — CID 67630739

IUPAC3-[2-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid
SMILESCN(C)S(=O)(=O)Nc1c(Cc2cccnc2)c2ccccc2n1CCC(=O)O
InChIInChI=1S/C19H22N4O4S/c1-22(2)28(26,27)21-19-16(12-14-6-5-10-20-13-14)15-7-3-4-8-17(15)23(19)11-9-18(24)25/h3-8,10,13,21H,9,11-12H2,1-2H3,(H,24,25)
InChIKeyVLQUREQVWFAOSJ-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.32
Rot. Bonds8

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

3-[2-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid (PubChem CID 67630739) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 3-[2-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid
PubChem CID67630739
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name3-[2-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid
SMILESCN(C)S(=O)(=O)Nc1c(Cc2cccnc2)c2ccccc2n1CCC(=O)O
InChIInChI=1S/C19H22N4O4S/c1-22(2)28(26,27)21-19-16(12-14-6-5-10-20-13-14)15-7-3-4-8-17(15)23(19)11-9-18(24)25/h3-8,10,13,21H,9,11-12H2,1-2H3,(H,24,25)
InChIKeyVLQUREQVWFAOSJ-UHFFFAOYSA-N
XLogP2.32
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid
CID 18926537
methyl 1-methyl-3-(pyridin-3-ylmethyl)indole-2-carboxylate
CID 11644834
3-[5-[2-(dimethylsulfamoylamino)ethyl]-3-(pyridin-3-ylmethyl)-1H-indol-2-yl]propanoic acid
CID 67619114
3-[[4-(dimethylsulfamoylamino)anilino]methyl]pyridine
CID 112983066
3-[propan-2-yl(pyridin-3-ylmethylcarbamoyl)amino]propanoic acid
CID 61199983
3-[methyl-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethoxy]acetyl]amino]propanoic acid
CID 119362434
2-methyl-1-(pyridin-3-ylmethyl)indole-3-carbohydrazide
CID 91690120
(2S)-2-(dimethylsulfamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 110348899
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61183826
3-[2,5-dimethyl-3,6-dioxo-4-(pyridin-3-ylmethyl)cyclohexa-1,4-dien-1-yl]propanoic acid
CID 14894867
1-(1-methylindol-3-yl)-2-pyridin-3-ylethanone
CID 86729069

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid?
The IUPAC name of 3-[2-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid (CID 67630739) is 3-[2-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid is CN(C)S(=O)(=O)Nc1c(Cc2cccnc2)c2ccccc2n1CCC(=O)O.
What is the InChIKey of 3-[2-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid?
The InChIKey is VLQUREQVWFAOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-22(2)28(26,27)21-19-16(12-14-6-5-10-20-13-14)15-7-3-4-8-17(15)23(19)11-9-18(24)25/h3-8,10,13,21H,9,11-12H2,1-2H3,(H,24,25).
What are the key properties of 3-[2-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid?
3-[2-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid has a molecular weight of 402.48 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid is sourced from PubChem (CID 67630739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).