2-[2-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethylsulfanyl]acetic acid

C15H18N2O3S — CID 119242531

IUPAC2-[2-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethylsulfanyl]acetic acid
SMILESCc1cccc2[nH]cc(CC(=O)NCCSCC(=O)O)c12
InChIInChI=1S/C15H18N2O3S/c1-10-3-2-4-12-15(10)11(8-17-12)7-13(18)16-5-6-21-9-14(19)20/h2-4,8,17H,5-7,9H2,1H3,(H,16,18)(H,19,20)
InChIKeyBFHMIQYIKULVGW-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.95
Rot. Bonds7

About 2-[2-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethylsulfanyl]acetic acid

2-[2-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119242531) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[2-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethylsulfanyl]acetic acid
PubChem CID119242531
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-[2-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethylsulfanyl]acetic acid
SMILESCc1cccc2[nH]cc(CC(=O)NCCSCC(=O)O)c12
InChIInChI=1S/C15H18N2O3S/c1-10-3-2-4-12-15(10)11(8-17-12)7-13(18)16-5-6-21-9-14(19)20/h2-4,8,17H,5-7,9H2,1H3,(H,16,18)(H,19,20)
InChIKeyBFHMIQYIKULVGW-UHFFFAOYSA-N
XLogP1.95
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethylsulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(methylamino)-N-[2-(4-methyl-1H-indol-3-yl)ethyl]acetamide
CID 119774518
1-(4-methyl-1H-indol-3-yl)propan-2-one
CID 28806622
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide
CID 72686560
2-(4-methyl-1H-indol-3-yl)acetamide
CID 24905096
4-(methylamino)-N-[2-(4-methyl-1H-indol-3-yl)ethyl]butanamide
CID 119774506
2-[1-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]cyclobutyl]acetic acid
CID 119218043
2-[2-[[2-(4-butylphenyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119242608
2-(cyclopropylmethylamino)-N-[2-(4-methyl-1H-indol-3-yl)ethyl]acetamide
CID 119774526
4-hydroxy-1-[2-(4-methyl-1H-indol-3-yl)acetyl]piperidine-4-carboxylic acid
CID 119251873
N-(2-aminoethyl)-2-(4-hydroxy-1H-indol-3-yl)acetamide
CID 110833755
N-(3-hydroxypropyl)-2-(4-methoxy-1H-indol-3-yl)acetamide
CID 110005848
N-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(4-methyl-1H-indol-3-yl)acetamide
CID 111519938

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethylsulfanyl]acetic acid (CID 119242531) is 2-[2-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethylsulfanyl]acetic acid is Cc1cccc2[nH]cc(CC(=O)NCCSCC(=O)O)c12.
What is the InChIKey of 2-[2-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is BFHMIQYIKULVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-10-3-2-4-12-15(10)11(8-17-12)7-13(18)16-5-6-21-9-14(19)20/h2-4,8,17H,5-7,9H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[2-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 306.39 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).