N'-[2-(3-bromo-2-methylindol-1-yl)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide

C17H20BrN3O4S — CID 55859299

IUPACN'-[2-(3-bromo-2-methylindol-1-yl)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide
SMILESCc1c(Br)c2ccccc2n1CC(=O)NNC(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C17H20BrN3O4S/c1-11-17(18)13-4-2-3-5-14(13)21(11)9-16(23)20-19-15(22)8-12-6-7-26(24,25)10-12/h2-5,12H,6-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyBTZQEHWQLHXHPL-UHFFFAOYSA-N
MW442.34 g/mol
LogP1.68
Rot. Bonds4

About N'-[2-(3-bromo-2-methylindol-1-yl)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide

N'-[2-(3-bromo-2-methylindol-1-yl)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide (PubChem CID 55859299) has the molecular formula C17H20BrN3O4S and a molecular weight of 442.34 g/mol. Its IUPAC name is N'-[2-(3-bromo-2-methylindol-1-yl)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide.

Molecular Properties

Compound NameN'-[2-(3-bromo-2-methylindol-1-yl)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide
PubChem CID55859299
Molecular FormulaC17H20BrN3O4S
Molecular Weight442.34 g/mol
Exact Mass441.04
IUPAC NameN'-[2-(3-bromo-2-methylindol-1-yl)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide
SMILESCc1c(Br)c2ccccc2n1CC(=O)NNC(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C17H20BrN3O4S/c1-11-17(18)13-4-2-3-5-14(13)21(11)9-16(23)20-19-15(22)8-12-6-7-26(24,25)10-12/h2-5,12H,6-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyBTZQEHWQLHXHPL-UHFFFAOYSA-N
XLogP1.68
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 9374171
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184586
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184590
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylphenoxy)propanehydrazide
CID 8939011
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,2-diphenylacetohydrazide
CID 55416475
3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide
CID 46464008
3-bromo-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938641
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-4-phenylbenzohydrazide
CID 42888277
N-(5-bromo-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 43806574
(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenylprop-2-enehydrazide
CID 8938629
5-bromo-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]thiophene-2-carbohydrazide
CID 9154758
2-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-2-methylphenyl)acetamide
CID 64795292

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-bromo-2-methylindol-1-yl)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide?
The IUPAC name of N'-[2-(3-bromo-2-methylindol-1-yl)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide (CID 55859299) is N'-[2-(3-bromo-2-methylindol-1-yl)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide.
What is the SMILES notation for N'-[2-(3-bromo-2-methylindol-1-yl)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide?
The canonical SMILES for N'-[2-(3-bromo-2-methylindol-1-yl)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide is Cc1c(Br)c2ccccc2n1CC(=O)NNC(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of N'-[2-(3-bromo-2-methylindol-1-yl)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide?
The InChIKey is BTZQEHWQLHXHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O4S/c1-11-17(18)13-4-2-3-5-14(13)21(11)9-16(23)20-19-15(22)8-12-6-7-26(24,25)10-12/h2-5,12H,6-10H2,1H3,(H,19,22)(H,20,23).
What are the key properties of N'-[2-(3-bromo-2-methylindol-1-yl)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide?
N'-[2-(3-bromo-2-methylindol-1-yl)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide has a molecular weight of 442.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-bromo-2-methylindol-1-yl)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide is sourced from PubChem (CID 55859299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).