3-[2-[(1-methylindole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid

C15H18N2O3S2 — CID 166422755

IUPAC3-[2-[(1-methylindole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
SMILESCn1ccc2cc(C(=O)NCCSSCCC(=O)O)ccc21
InChIInChI=1S/C15H18N2O3S2/c1-17-7-4-11-10-12(2-3-13(11)17)15(20)16-6-9-22-21-8-5-14(18)19/h2-4,7,10H,5-6,8-9H2,1H3,(H,16,20)(H,18,19)
InChIKeyLWJDQEXVRTUJIO-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.76
Rot. Bonds8

About 3-[2-[(1-methylindole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid

3-[2-[(1-methylindole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid (PubChem CID 166422755) has the molecular formula C15H18N2O3S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 3-[2-[(1-methylindole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1-methylindole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
PubChem CID166422755
Molecular FormulaC15H18N2O3S2
Molecular Weight338.45 g/mol
Exact Mass338.08
IUPAC Name3-[2-[(1-methylindole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
SMILESCn1ccc2cc(C(=O)NCCSSCCC(=O)O)ccc21
InChIInChI=1S/C15H18N2O3S2/c1-17-7-4-11-10-12(2-3-13(11)17)15(20)16-6-9-22-21-8-5-14(18)19/h2-4,7,10H,5-6,8-9H2,1H3,(H,16,20)(H,18,19)
InChIKeyLWJDQEXVRTUJIO-UHFFFAOYSA-N
XLogP2.76
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-bromophenyl)ethyl]-1-methylindole-5-carboxamide
CID 112529200
3-[2-[(2,2-dimethyl-3H-1-benzofuran-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 166422501
3-[2-[[4-(acetamidomethyl)benzoyl]amino]ethyldisulfanyl]propanoic acid
CID 167984660
3-[2-[(4-hydroxy-3-nitrobenzoyl)amino]ethyldisulfanyl]propanoic acid
CID 166425203
N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methylindole-5-carboxamide
CID 99794880
3-[2-[(8-hydroxynaphthalene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422391
2-N,6-N-bis(2-methylsulfanylethyl)naphthalene-2,6-dicarboxamide
CID 58451849
1-methyl-N-(2-morpholin-4-ylethyl)indole-6-carboxamide
CID 112520338
2-[(1-methylindole-5-carbonyl)amino]-3-phenylpropanoic acid
CID 118985862
methyl 2-[(1-methylindole-5-carbonyl)amino]propanoate
CID 75607601
2-methyl-1-(1-methylindol-5-yl)propan-1-one
CID 83388491
N-(2-chlorophenyl)-1-methylindole-5-carboxamide
CID 112520448

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-methylindole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[(1-methylindole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid (CID 166422755) is 3-[2-[(1-methylindole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[(1-methylindole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[(1-methylindole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid is Cn1ccc2cc(C(=O)NCCSSCCC(=O)O)ccc21.
What is the InChIKey of 3-[2-[(1-methylindole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The InChIKey is LWJDQEXVRTUJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S2/c1-17-7-4-11-10-12(2-3-13(11)17)15(20)16-6-9-22-21-8-5-14(18)19/h2-4,7,10H,5-6,8-9H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[2-[(1-methylindole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid?
3-[2-[(1-methylindole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid has a molecular weight of 338.45 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-methylindole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166422755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).