2-[2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]ethylsulfanyl]acetic acid

C14H18N2O5S2 — CID 119242130

IUPAC2-[2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCS(=O)(=O)N1CCc2cc(C(=O)NCCSCC(=O)O)ccc21
InChIInChI=1S/C14H18N2O5S2/c1-23(20,21)16-6-4-10-8-11(2-3-12(10)16)14(19)15-5-7-22-9-13(17)18/h2-3,8H,4-7,9H2,1H3,(H,15,19)(H,17,18)
InChIKeyDVQKCYFGARZNLC-UHFFFAOYSA-N
MW358.44 g/mol
LogP0.56
Rot. Bonds7

About 2-[2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]ethylsulfanyl]acetic acid

2-[2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]ethylsulfanyl]acetic acid (PubChem CID 119242130) has the molecular formula C14H18N2O5S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]ethylsulfanyl]acetic acid
PubChem CID119242130
Molecular FormulaC14H18N2O5S2
Molecular Weight358.44 g/mol
Exact Mass358.07
IUPAC Name2-[2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCS(=O)(=O)N1CCc2cc(C(=O)NCCSCC(=O)O)ccc21
InChIInChI=1S/C14H18N2O5S2/c1-23(20,21)16-6-4-10-8-11(2-3-12(10)16)14(19)15-5-7-22-9-13(17)18/h2-3,8H,4-7,9H2,1H3,(H,15,19)(H,17,18)
InChIKeyDVQKCYFGARZNLC-UHFFFAOYSA-N
XLogP0.56
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methylsulfonyl-N-(2-phenylsulfanylethyl)-2,3-dihydroindole-5-carboxamide
CID 26444808
N-[2-(2-methylpropanoylamino)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 43012689
2,2-dimethyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid
CID 119249841
N-(3-aminopropyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide;hydrochloride
CID 119406138
N-[2-(cycloheptylamino)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 119619904
N-[2-(4-aminophenyl)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 119548178
2-methyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid
CID 119237207
N-[3-(2-methoxyethoxy)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 55407812
1-methylsulfonyl-N-(3-phenylprop-2-ynyl)-2,3-dihydroindole-5-carboxamide
CID 51325795
N-(2-cyclohexylethyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 46481193
1-methylsulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide
CID 100765088
N-(3-cyclopentylpropyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 38857095

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]ethylsulfanyl]acetic acid (CID 119242130) is 2-[2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]ethylsulfanyl]acetic acid is CS(=O)(=O)N1CCc2cc(C(=O)NCCSCC(=O)O)ccc21.
What is the InChIKey of 2-[2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is DVQKCYFGARZNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S2/c1-23(20,21)16-6-4-10-8-11(2-3-12(10)16)14(19)15-5-7-22-9-13(17)18/h2-3,8H,4-7,9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 358.44 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).