tert-butyl 3-[2-amino-1-(phenylmethoxyamino)ethyl]-6-chloroindole-1-carboxylate

C22H26ClN3O3 — CID 146019916

IUPACtert-butyl 3-[2-amino-1-(phenylmethoxyamino)ethyl]-6-chloroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(CN)NOCc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C22H26ClN3O3/c1-22(2,3)29-21(27)26-13-18(17-10-9-16(23)11-20(17)26)19(12-24)25-28-14-15-7-5-4-6-8-15/h4-11,13,19,25H,12,14,24H2,1-3H3
InChIKeyNGPZVTGVCLHRDT-UHFFFAOYSA-N
MW415.92 g/mol
LogP4.80
Rot. Bonds6

About tert-butyl 3-[2-amino-1-(phenylmethoxyamino)ethyl]-6-chloroindole-1-carboxylate

tert-butyl 3-[2-amino-1-(phenylmethoxyamino)ethyl]-6-chloroindole-1-carboxylate (PubChem CID 146019916) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is tert-butyl 3-[2-amino-1-(phenylmethoxyamino)ethyl]-6-chloroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-amino-1-(phenylmethoxyamino)ethyl]-6-chloroindole-1-carboxylate
PubChem CID146019916
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Nametert-butyl 3-[2-amino-1-(phenylmethoxyamino)ethyl]-6-chloroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(CN)NOCc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C22H26ClN3O3/c1-22(2,3)29-21(27)26-13-18(17-10-9-16(23)11-20(17)26)19(12-24)25-28-14-15-7-5-4-6-8-15/h4-11,13,19,25H,12,14,24H2,1-3H3
InChIKeyNGPZVTGVCLHRDT-UHFFFAOYSA-N
XLogP4.80
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-chloro-3-(isocyanomethyl)indole-1-carboxylate
CID 123437889
(2R)-3-[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 155905051
tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
CID 101043387
5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 53403123
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220
tert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate
CID 66640267
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid
CID 24720875
tert-butyl 5-bromo-3-(1,2-diaminoethyl)indole-1-carboxylate
CID 134851711
tert-butyl 3-[(R)-hydroxy-[(3S)-4-methylidene-5-oxooxolan-3-yl]methyl]-6-phenylmethoxyindole-1-carboxylate
CID 134944567
tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 174538355
tert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 134819140
tert-butyl 6-chloro-3-[(E)-3-[(2R)-2-(3-methylbut-2-enyl)-2-(phenylmethoxycarbamoyl)pyrrolidin-1-yl]-3-oxo-2-(2-trimethylsilylethoxymethoxy)prop-1-enyl]indole-1-carboxylate
CID 102507510

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-amino-1-(phenylmethoxyamino)ethyl]-6-chloroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-amino-1-(phenylmethoxyamino)ethyl]-6-chloroindole-1-carboxylate (CID 146019916) is tert-butyl 3-[2-amino-1-(phenylmethoxyamino)ethyl]-6-chloroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-amino-1-(phenylmethoxyamino)ethyl]-6-chloroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-amino-1-(phenylmethoxyamino)ethyl]-6-chloroindole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C(CN)NOCc2ccccc2)c2ccc(Cl)cc21.
What is the InChIKey of tert-butyl 3-[2-amino-1-(phenylmethoxyamino)ethyl]-6-chloroindole-1-carboxylate?
The InChIKey is NGPZVTGVCLHRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-22(2,3)29-21(27)26-13-18(17-10-9-16(23)11-20(17)26)19(12-24)25-28-14-15-7-5-4-6-8-15/h4-11,13,19,25H,12,14,24H2,1-3H3.
What are the key properties of tert-butyl 3-[2-amino-1-(phenylmethoxyamino)ethyl]-6-chloroindole-1-carboxylate?
tert-butyl 3-[2-amino-1-(phenylmethoxyamino)ethyl]-6-chloroindole-1-carboxylate has a molecular weight of 415.92 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-amino-1-(phenylmethoxyamino)ethyl]-6-chloroindole-1-carboxylate is sourced from PubChem (CID 146019916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).