2-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfanyl]acetic acid

C14H16N2O3S — CID 119241754

IUPAC2-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCn1cc(C(=O)NCCSCC(=O)O)c2ccccc21
InChIInChI=1S/C14H16N2O3S/c1-16-8-11(10-4-2-3-5-12(10)16)14(19)15-6-7-20-9-13(17)18/h2-5,8H,6-7,9H2,1H3,(H,15,19)(H,17,18)
InChIKeyIBURZORFNRDAEN-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.73
Rot. Bonds6

About 2-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfanyl]acetic acid

2-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfanyl]acetic acid (PubChem CID 119241754) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfanyl]acetic acid
PubChem CID119241754
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCn1cc(C(=O)NCCSCC(=O)O)c2ccccc21
InChIInChI=1S/C14H16N2O3S/c1-16-8-11(10-4-2-3-5-12(10)16)14(19)15-6-7-20-9-13(17)18/h2-5,8H,6-7,9H2,1H3,(H,15,19)(H,17,18)
InChIKeyIBURZORFNRDAEN-UHFFFAOYSA-N
XLogP1.73
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-methyl-3-[(1-methylindole-3-carbonyl)amino]propanoic acid
CID 66173597
N-ethyl-1-methylindole-3-carboxamide
CID 25348690
N-[2-(2-fluorophenyl)ethyl]-1-methylindole-3-carboxamide
CID 40718604
2-[2-(pyrazolo[1,5-a]pyridine-3-carbonylamino)ethylsulfanyl]acetic acid
CID 119241632
1-methyl-N-(2-pyridin-2-ylethyl)indole-3-carboxamide
CID 29353033
1-methyl-N-phenylindole-3-carboxamide
CID 9038340
N-[2-(4-methoxyphenoxy)ethyl]-1-methylindole-3-carboxamide
CID 17492048
1-methyl-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]indole-3-carboxamide
CID 90648306
N-(3-amino-2-methylpropyl)-1-methylindole-3-carboxamide
CID 115271613
N-(3-amino-2-hydroxy-3-oxopropyl)-1-methylindole-3-carboxamide
CID 107362608
N-[2-(benzylcarbamoyl)phenyl]-1-methylindole-3-carboxamide
CID 24676596
2-[carboxymethyl-(1-methylindole-3-carbonyl)amino]acetic acid
CID 63650839

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfanyl]acetic acid (CID 119241754) is 2-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfanyl]acetic acid is Cn1cc(C(=O)NCCSCC(=O)O)c2ccccc21.
What is the InChIKey of 2-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is IBURZORFNRDAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-16-8-11(10-4-2-3-5-12(10)16)14(19)15-6-7-20-9-13(17)18/h2-5,8H,6-7,9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 292.36 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).