3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione;2-(1H-indol-3-yl)acetohydrazide;hydrate

C19H23N3O5 — CID 77349115

IUPAC3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione;2-(1H-indol-3-yl)acetohydrazide;hydrate
SMILESNNC(=O)Cc1c[nH]c2ccccc12.O.O=C1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C10H11N3O.C9H10O3.H2O/c11-13-10(14)5-7-6-12-9-4-2-1-3-8(7)9;10-7-5-3-1-2-4-6(5)8(11)9(7)12;/h1-4,6,12H,5,11H2,(H,13,14);5-6H,1-4H2;1H2
InChIKeyOFZIDINFPIGYEZ-UHFFFAOYSA-N
MW373.41 g/mol
LogP0.39
Rot. Bonds2

About 3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione;2-(1H-indol-3-yl)acetohydrazide;hydrate

3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione;2-(1H-indol-3-yl)acetohydrazide;hydrate (PubChem CID 77349115) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is 3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione;2-(1H-indol-3-yl)acetohydrazide;hydrate.

Molecular Properties

Compound Name3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione;2-(1H-indol-3-yl)acetohydrazide;hydrate
PubChem CID77349115
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione;2-(1H-indol-3-yl)acetohydrazide;hydrate
SMILESNNC(=O)Cc1c[nH]c2ccccc12.O.O=C1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C10H11N3O.C9H10O3.H2O/c11-13-10(14)5-7-6-12-9-4-2-1-3-8(7)9;10-7-5-3-1-2-4-6(5)8(11)9(7)12;/h1-4,6,12H,5,11H2,(H,13,14);5-6H,1-4H2;1H2
InChIKeyOFZIDINFPIGYEZ-UHFFFAOYSA-N
XLogP0.39
TPSA153.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyloxy-2-(1H-indol-3-yl)acetamide
CID 83202752
1-cyclopentyl-2-(1H-indol-3-yl)ethanone
CID 126509630
N-[2-(cyclopentylamino)-2-oxoethyl]-2-(1H-indol-3-yl)acetamide
CID 112990882
N'-[2-(1H-indol-3-yl)acetyl]cyclobutanecarbohydrazide
CID 29437842
N-hydroxy-2-(1H-indol-3-yl)acetamide
CID 13058633
4-cyclopentyl-1-(1H-indol-3-yl)butan-2-one
CID 11817694
2-(1H-indol-3-yl)-N-(oxan-2-ylmethyl)acetamide
CID 47406454
N-(3-azabicyclo[3.1.0]hexan-6-yl)-2-(1H-indol-3-yl)acetamide
CID 43594469
2-(1H-indol-3-yl)-N-(3-tricyclo[3.2.1.02,4]octanyl)acetamide
CID 103767102
N-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 71932055
aminothiourea;2-(1H-indol-3-yl)acetic acid
CID 87278638
N-(1-amino-2-methylpropan-2-yl)-2-(1H-indol-3-yl)acetamide
CID 55163528

Frequently Asked Questions

What is the IUPAC name of 3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione;2-(1H-indol-3-yl)acetohydrazide;hydrate?
The IUPAC name of 3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione;2-(1H-indol-3-yl)acetohydrazide;hydrate (CID 77349115) is 3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione;2-(1H-indol-3-yl)acetohydrazide;hydrate.
What is the SMILES notation for 3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione;2-(1H-indol-3-yl)acetohydrazide;hydrate?
The canonical SMILES for 3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione;2-(1H-indol-3-yl)acetohydrazide;hydrate is NNC(=O)Cc1c[nH]c2ccccc12.O.O=C1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione;2-(1H-indol-3-yl)acetohydrazide;hydrate?
The InChIKey is OFZIDINFPIGYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O.C9H10O3.H2O/c11-13-10(14)5-7-6-12-9-4-2-1-3-8(7)9;10-7-5-3-1-2-4-6(5)8(11)9(7)12;/h1-4,6,12H,5,11H2,(H,13,14);5-6H,1-4H2;1H2.
What are the key properties of 3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione;2-(1H-indol-3-yl)acetohydrazide;hydrate?
3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione;2-(1H-indol-3-yl)acetohydrazide;hydrate has a molecular weight of 373.41 g/mol, XLogP of 0.39, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione;2-(1H-indol-3-yl)acetohydrazide;hydrate is sourced from PubChem (CID 77349115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).