4-[(5-methylsulfanyl-1H-indol-3-yl)methyl]benzohydrazide

C17H17N3OS — CID 157140650

IUPAC4-[(5-methylsulfanyl-1H-indol-3-yl)methyl]benzohydrazide
SMILESCSc1ccc2[nH]cc(Cc3ccc(C(=O)NN)cc3)c2c1
InChIInChI=1S/C17H17N3OS/c1-22-14-6-7-16-15(9-14)13(10-19-16)8-11-2-4-12(5-3-11)17(21)20-18/h2-7,9-10,19H,8,18H2,1H3,(H,20,21)
InChIKeyYQQXEQQJOVBVAD-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.08
Rot. Bonds4

About 4-[(5-methylsulfanyl-1H-indol-3-yl)methyl]benzohydrazide

4-[(5-methylsulfanyl-1H-indol-3-yl)methyl]benzohydrazide (PubChem CID 157140650) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-[(5-methylsulfanyl-1H-indol-3-yl)methyl]benzohydrazide.

Molecular Properties

Compound Name4-[(5-methylsulfanyl-1H-indol-3-yl)methyl]benzohydrazide
PubChem CID157140650
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name4-[(5-methylsulfanyl-1H-indol-3-yl)methyl]benzohydrazide
SMILESCSc1ccc2[nH]cc(Cc3ccc(C(=O)NN)cc3)c2c1
InChIInChI=1S/C17H17N3OS/c1-22-14-6-7-16-15(9-14)13(10-19-16)8-11-2-4-12(5-3-11)17(21)20-18/h2-7,9-10,19H,8,18H2,1H3,(H,20,21)
InChIKeyYQQXEQQJOVBVAD-UHFFFAOYSA-N
XLogP3.08
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;3-ethyl-5-methylsulfanyl-1H-indole
CID 142069450
2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid
CID 86104362
4-[[6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]-4-oxo-1H-quinolin-3-yl]methyl]benzoic acid
CID 10114113
methyl 5-methylsulfanyl-1H-indole-3-carboxylate
CID 89470406
methyl 2-[4-[(5-amino-1H-indol-3-yl)methyl]phenoxy]acetate
CID 69120247
3,3,3-trifluoro-N-[2-(5-methylsulfanyl-1H-indol-3-yl)ethyl]propan-1-amine
CID 172624961
4-benzyl-N-[2-(5-chloro-1H-indol-3-yl)ethyl]benzamide
CID 67974521
ethyl 2-(5-methylsulfanyl-1H-indol-3-yl)butanoate
CID 102584292
3-ethyl-1H-indole-5-carboxylic acid
CID 70338709
methyl 3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1H-indole-5-carboxylate
CID 11100285
2,2-difluoro-N-methyl-N-[2-(5-methylsulfanyl-1H-indol-3-yl)ethyl]ethanamine
CID 172624964
3-(4-methylsulfanylbenzoyl)-1H-indole-5-carbonitrile
CID 107919821

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylsulfanyl-1H-indol-3-yl)methyl]benzohydrazide?
The IUPAC name of 4-[(5-methylsulfanyl-1H-indol-3-yl)methyl]benzohydrazide (CID 157140650) is 4-[(5-methylsulfanyl-1H-indol-3-yl)methyl]benzohydrazide.
What is the SMILES notation for 4-[(5-methylsulfanyl-1H-indol-3-yl)methyl]benzohydrazide?
The canonical SMILES for 4-[(5-methylsulfanyl-1H-indol-3-yl)methyl]benzohydrazide is CSc1ccc2[nH]cc(Cc3ccc(C(=O)NN)cc3)c2c1.
What is the InChIKey of 4-[(5-methylsulfanyl-1H-indol-3-yl)methyl]benzohydrazide?
The InChIKey is YQQXEQQJOVBVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-22-14-6-7-16-15(9-14)13(10-19-16)8-11-2-4-12(5-3-11)17(21)20-18/h2-7,9-10,19H,8,18H2,1H3,(H,20,21).
What are the key properties of 4-[(5-methylsulfanyl-1H-indol-3-yl)methyl]benzohydrazide?
4-[(5-methylsulfanyl-1H-indol-3-yl)methyl]benzohydrazide has a molecular weight of 311.41 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methylsulfanyl-1H-indol-3-yl)methyl]benzohydrazide is sourced from PubChem (CID 157140650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).