tert-butyl 3-[(Z)-(formylhydrazinylidene)methyl]indole-1-carboxylate

C15H17N3O3 — CID 89097908

IUPACtert-butyl 3-[(Z)-(formylhydrazinylidene)methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(/C=N\NC=O)c2ccccc21
InChIInChI=1S/C15H17N3O3/c1-15(2,3)21-14(20)18-9-11(8-16-17-10-19)12-6-4-5-7-13(12)18/h4-10H,1-3H3,(H,17,19)/b16-8-
InChIKeyORRWTAVRQPTXSM-PXNMLYILSA-N
MW287.32 g/mol
LogP2.50
Rot. Bonds3

About tert-butyl 3-[(Z)-(formylhydrazinylidene)methyl]indole-1-carboxylate

tert-butyl 3-[(Z)-(formylhydrazinylidene)methyl]indole-1-carboxylate (PubChem CID 89097908) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is tert-butyl 3-[(Z)-(formylhydrazinylidene)methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(Z)-(formylhydrazinylidene)methyl]indole-1-carboxylate
PubChem CID89097908
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Nametert-butyl 3-[(Z)-(formylhydrazinylidene)methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(/C=N\NC=O)c2ccccc21
InChIInChI=1S/C15H17N3O3/c1-15(2,3)21-14(20)18-9-11(8-16-17-10-19)12-6-4-5-7-13(12)18/h4-10H,1-3H3,(H,17,19)/b16-8-
InChIKeyORRWTAVRQPTXSM-PXNMLYILSA-N
XLogP2.50
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-formylindole-1-carboxylate
CID 2764519
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
tert-butyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]indole-1-carboxylate
CID 56969706
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]indole-1-carboxylate
CID 11326301
tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate
CID 166490368
CID 163971727
CID 163971727
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate
CID 135064765
tert-butyl 3-(4-oxobutyl)indole-1-carboxylate
CID 172551966
1-O-tert-butyl 4-O-methyl 3-formylindole-1,4-dicarboxylate
CID 91756313

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(Z)-(formylhydrazinylidene)methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(Z)-(formylhydrazinylidene)methyl]indole-1-carboxylate (CID 89097908) is tert-butyl 3-[(Z)-(formylhydrazinylidene)methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(Z)-(formylhydrazinylidene)methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(Z)-(formylhydrazinylidene)methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(/C=N\NC=O)c2ccccc21.
What is the InChIKey of tert-butyl 3-[(Z)-(formylhydrazinylidene)methyl]indole-1-carboxylate?
The InChIKey is ORRWTAVRQPTXSM-PXNMLYILSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-15(2,3)21-14(20)18-9-11(8-16-17-10-19)12-6-4-5-7-13(12)18/h4-10H,1-3H3,(H,17,19)/b16-8-.
What are the key properties of tert-butyl 3-[(Z)-(formylhydrazinylidene)methyl]indole-1-carboxylate?
tert-butyl 3-[(Z)-(formylhydrazinylidene)methyl]indole-1-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(Z)-(formylhydrazinylidene)methyl]indole-1-carboxylate is sourced from PubChem (CID 89097908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).