tert-butyl 4-(hydrazinylmethyl)-3-(3-methoxyphenyl)indole-1-carboxylate

C21H25N3O3 — CID 53275176

IUPACtert-butyl 4-(hydrazinylmethyl)-3-(3-methoxyphenyl)indole-1-carboxylate
SMILESCOc1cccc(-c2cn(C(=O)OC(C)(C)C)c3cccc(CNN)c23)c1
InChIInChI=1S/C21H25N3O3/c1-21(2,3)27-20(25)24-13-17(14-7-5-9-16(11-14)26-4)19-15(12-23-22)8-6-10-18(19)24/h5-11,13,23H,12,22H2,1-4H3
InChIKeyFBULJWUWHQKNFT-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.06
Rot. Bonds4

About tert-butyl 4-(hydrazinylmethyl)-3-(3-methoxyphenyl)indole-1-carboxylate

tert-butyl 4-(hydrazinylmethyl)-3-(3-methoxyphenyl)indole-1-carboxylate (PubChem CID 53275176) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is tert-butyl 4-(hydrazinylmethyl)-3-(3-methoxyphenyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(hydrazinylmethyl)-3-(3-methoxyphenyl)indole-1-carboxylate
PubChem CID53275176
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Nametert-butyl 4-(hydrazinylmethyl)-3-(3-methoxyphenyl)indole-1-carboxylate
SMILESCOc1cccc(-c2cn(C(=O)OC(C)(C)C)c3cccc(CNN)c23)c1
InChIInChI=1S/C21H25N3O3/c1-21(2,3)27-20(25)24-13-17(14-7-5-9-16(11-14)26-4)19-15(12-23-22)8-6-10-18(19)24/h5-11,13,23H,12,22H2,1-4H3
InChIKeyFBULJWUWHQKNFT-UHFFFAOYSA-N
XLogP4.06
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-(2,5-difluorophenyl)-4-(hydrazinylmethyl)indole-1-carboxylate
CID 53275141
tert-butyl 3-(3-fluorophenyl)-4-(hydroxymethyl)indole-1-carboxylate
CID 46785701
tert-butyl 4-formyl-3-(4-methoxyphenyl)indole-1-carboxylate
CID 46784525
tert-butyl 4-chloro-3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]indole-1-carboxylate
CID 167772312
tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate
CID 150096513
tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate
CID 153425987
tert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate
CID 23651361
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
2-formamido-3-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 166481905
tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate
CID 53474034
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
1-O-tert-butyl 3-O-methyl 4-iodoindole-1,3-dicarboxylate
CID 23651218

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydrazinylmethyl)-3-(3-methoxyphenyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 4-(hydrazinylmethyl)-3-(3-methoxyphenyl)indole-1-carboxylate (CID 53275176) is tert-butyl 4-(hydrazinylmethyl)-3-(3-methoxyphenyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(hydrazinylmethyl)-3-(3-methoxyphenyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(hydrazinylmethyl)-3-(3-methoxyphenyl)indole-1-carboxylate is COc1cccc(-c2cn(C(=O)OC(C)(C)C)c3cccc(CNN)c23)c1.
What is the InChIKey of tert-butyl 4-(hydrazinylmethyl)-3-(3-methoxyphenyl)indole-1-carboxylate?
The InChIKey is FBULJWUWHQKNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-21(2,3)27-20(25)24-13-17(14-7-5-9-16(11-14)26-4)19-15(12-23-22)8-6-10-18(19)24/h5-11,13,23H,12,22H2,1-4H3.
What are the key properties of tert-butyl 4-(hydrazinylmethyl)-3-(3-methoxyphenyl)indole-1-carboxylate?
tert-butyl 4-(hydrazinylmethyl)-3-(3-methoxyphenyl)indole-1-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydrazinylmethyl)-3-(3-methoxyphenyl)indole-1-carboxylate is sourced from PubChem (CID 53275176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).