tert-butyl 4-[amino-(2-phenylmethoxyacetyl)amino]indole-1-carboxylate

C22H25N3O4 — CID 18550955

IUPACtert-butyl 4-[amino-(2-phenylmethoxyacetyl)amino]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(N(N)C(=O)COCc3ccccc3)cccc21
InChIInChI=1S/C22H25N3O4/c1-22(2,3)29-21(27)24-13-12-17-18(24)10-7-11-19(17)25(23)20(26)15-28-14-16-8-5-4-6-9-16/h4-13H,14-15,23H2,1-3H3
InChIKeyMKRXFSRHRWUKQL-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.85
Rot. Bonds5

About tert-butyl 4-[amino-(2-phenylmethoxyacetyl)amino]indole-1-carboxylate

tert-butyl 4-[amino-(2-phenylmethoxyacetyl)amino]indole-1-carboxylate (PubChem CID 18550955) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is tert-butyl 4-[amino-(2-phenylmethoxyacetyl)amino]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[amino-(2-phenylmethoxyacetyl)amino]indole-1-carboxylate
PubChem CID18550955
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Nametert-butyl 4-[amino-(2-phenylmethoxyacetyl)amino]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(N(N)C(=O)COCc3ccccc3)cccc21
InChIInChI=1S/C22H25N3O4/c1-22(2,3)29-21(27)24-13-12-17-18(24)10-7-11-19(17)25(23)20(26)15-28-14-16-8-5-4-6-9-16/h4-13H,14-15,23H2,1-3H3
InChIKeyMKRXFSRHRWUKQL-UHFFFAOYSA-N
XLogP3.85
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-methoxy-5-phenylmethoxyindole-1-carboxylate
CID 58020630
tert-butyl 4-(1-aminoethenyl)indole-1-carboxylate
CID 89045891
tert-butyl 4-propylindole-1-carboxylate
CID 70451339
tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate
CID 170222267
tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334
tert-butyl 4-isocyanoindole-1-carboxylate
CID 58559213
benzyl 4-bromoindole-1-carboxylate
CID 135393991
benzyl 4-(difluoromethyl)indole-1-carboxylate
CID 175995235
tert-butyl 4-(difluoromethoxy)indole-1-carboxylate
CID 133063423
tert-butyl 4-bromo-7-phenylmethoxyindole-1-carboxylate
CID 171703218
tert-butyl 4-[(2S)-2-amino-3-methoxypropyl]indole-1-carboxylate
CID 170598333
tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 178200596

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[amino-(2-phenylmethoxyacetyl)amino]indole-1-carboxylate?
The IUPAC name of tert-butyl 4-[amino-(2-phenylmethoxyacetyl)amino]indole-1-carboxylate (CID 18550955) is tert-butyl 4-[amino-(2-phenylmethoxyacetyl)amino]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[amino-(2-phenylmethoxyacetyl)amino]indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[amino-(2-phenylmethoxyacetyl)amino]indole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2c(N(N)C(=O)COCc3ccccc3)cccc21.
What is the InChIKey of tert-butyl 4-[amino-(2-phenylmethoxyacetyl)amino]indole-1-carboxylate?
The InChIKey is MKRXFSRHRWUKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-22(2,3)29-21(27)24-13-12-17-18(24)10-7-11-19(17)25(23)20(26)15-28-14-16-8-5-4-6-9-16/h4-13H,14-15,23H2,1-3H3.
What are the key properties of tert-butyl 4-[amino-(2-phenylmethoxyacetyl)amino]indole-1-carboxylate?
tert-butyl 4-[amino-(2-phenylmethoxyacetyl)amino]indole-1-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[amino-(2-phenylmethoxyacetyl)amino]indole-1-carboxylate is sourced from PubChem (CID 18550955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).