tert-butyl 3-(2,5-difluorophenyl)-4-(hydrazinylmethyl)indole-1-carboxylate

C20H21F2N3O2 — CID 53275141

IUPACtert-butyl 3-(2,5-difluorophenyl)-4-(hydrazinylmethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cc(F)ccc2F)c2c(CNN)cccc21
InChIInChI=1S/C20H21F2N3O2/c1-20(2,3)27-19(26)25-11-15(14-9-13(21)7-8-16(14)22)18-12(10-24-23)5-4-6-17(18)25/h4-9,11,24H,10,23H2,1-3H3
InChIKeyLGVBCHSGPKHDKI-UHFFFAOYSA-N
MW373.40 g/mol
LogP4.33
Rot. Bonds3

About tert-butyl 3-(2,5-difluorophenyl)-4-(hydrazinylmethyl)indole-1-carboxylate

tert-butyl 3-(2,5-difluorophenyl)-4-(hydrazinylmethyl)indole-1-carboxylate (PubChem CID 53275141) has the molecular formula C20H21F2N3O2 and a molecular weight of 373.40 g/mol. Its IUPAC name is tert-butyl 3-(2,5-difluorophenyl)-4-(hydrazinylmethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,5-difluorophenyl)-4-(hydrazinylmethyl)indole-1-carboxylate
PubChem CID53275141
Molecular FormulaC20H21F2N3O2
Molecular Weight373.40 g/mol
Exact Mass373.16
IUPAC Nametert-butyl 3-(2,5-difluorophenyl)-4-(hydrazinylmethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cc(F)ccc2F)c2c(CNN)cccc21
InChIInChI=1S/C20H21F2N3O2/c1-20(2,3)27-19(26)25-11-15(14-9-13(21)7-8-16(14)22)18-12(10-24-23)5-4-6-17(18)25/h4-9,11,24H,10,23H2,1-3H3
InChIKeyLGVBCHSGPKHDKI-UHFFFAOYSA-N
XLogP4.33
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(hydrazinylmethyl)-3-(3-methoxyphenyl)indole-1-carboxylate
CID 53275176
tert-butyl 3-(3-fluorophenyl)-4-(hydroxymethyl)indole-1-carboxylate
CID 46785701
tert-butyl 6-fluoro-3-methylindole-1-carboxylate
CID 45103063
tert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate
CID 23651361
tert-butyl 3-[5-amino-6-[(2-amino-2-oxoethyl)amino]-3-pyridinyl]-6-fluoroindole-1-carboxylate
CID 118293035
1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate
CID 129314568
tert-butyl 4-acetyloxy-3-bromoindole-1-carboxylate
CID 166107028
1-O-tert-butyl 3-O-methyl 4-iodoindole-1,3-dicarboxylate
CID 23651218
tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate
CID 150096513
tert-butyl 4-chloro-3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]indole-1-carboxylate
CID 167772312
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-[4-(tert-butylsulfamoyl)-3-[2-(methylamino)ethyl]phenyl]-6-fluoroindole-1-carboxylate
CID 135285789

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,5-difluorophenyl)-4-(hydrazinylmethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,5-difluorophenyl)-4-(hydrazinylmethyl)indole-1-carboxylate (CID 53275141) is tert-butyl 3-(2,5-difluorophenyl)-4-(hydrazinylmethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,5-difluorophenyl)-4-(hydrazinylmethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,5-difluorophenyl)-4-(hydrazinylmethyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2cc(F)ccc2F)c2c(CNN)cccc21.
What is the InChIKey of tert-butyl 3-(2,5-difluorophenyl)-4-(hydrazinylmethyl)indole-1-carboxylate?
The InChIKey is LGVBCHSGPKHDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O2/c1-20(2,3)27-19(26)25-11-15(14-9-13(21)7-8-16(14)22)18-12(10-24-23)5-4-6-17(18)25/h4-9,11,24H,10,23H2,1-3H3.
What are the key properties of tert-butyl 3-(2,5-difluorophenyl)-4-(hydrazinylmethyl)indole-1-carboxylate?
tert-butyl 3-(2,5-difluorophenyl)-4-(hydrazinylmethyl)indole-1-carboxylate has a molecular weight of 373.40 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,5-difluorophenyl)-4-(hydrazinylmethyl)indole-1-carboxylate is sourced from PubChem (CID 53275141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).