tert-butyl 5-(3-aminophenyl)-6-methyl-3-[(2-phenylacetyl)amino]indazole-1-carboxylate

C27H28N4O3 — CID 142662920

IUPACtert-butyl 5-(3-aminophenyl)-6-methyl-3-[(2-phenylacetyl)amino]indazole-1-carboxylate
SMILESCc1cc2c(cc1-c1cccc(N)c1)c(NC(=O)Cc1ccccc1)nn2C(=O)OC(C)(C)C
InChIInChI=1S/C27H28N4O3/c1-17-13-23-22(16-21(17)19-11-8-12-20(28)15-19)25(30-31(23)26(33)34-27(2,3)4)29-24(32)14-18-9-6-5-7-10-18/h5-13,15-16H,14,28H2,1-4H3,(H,29,30,32)
InChIKeyAFFXJUMTQNFFJE-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.56
Rot. Bonds4

About tert-butyl 5-(3-aminophenyl)-6-methyl-3-[(2-phenylacetyl)amino]indazole-1-carboxylate

tert-butyl 5-(3-aminophenyl)-6-methyl-3-[(2-phenylacetyl)amino]indazole-1-carboxylate (PubChem CID 142662920) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is tert-butyl 5-(3-aminophenyl)-6-methyl-3-[(2-phenylacetyl)amino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-aminophenyl)-6-methyl-3-[(2-phenylacetyl)amino]indazole-1-carboxylate
PubChem CID142662920
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Nametert-butyl 5-(3-aminophenyl)-6-methyl-3-[(2-phenylacetyl)amino]indazole-1-carboxylate
SMILESCc1cc2c(cc1-c1cccc(N)c1)c(NC(=O)Cc1ccccc1)nn2C(=O)OC(C)(C)C
InChIInChI=1S/C27H28N4O3/c1-17-13-23-22(16-21(17)19-11-8-12-20(28)15-19)25(30-31(23)26(33)34-27(2,3)4)29-24(32)14-18-9-6-5-7-10-18/h5-13,15-16H,14,28H2,1-4H3,(H,29,30,32)
InChIKeyAFFXJUMTQNFFJE-UHFFFAOYSA-N
XLogP5.56
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-aminophenyl)-6-methyl-3-[(2-phenylacetyl)amino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(3-aminophenyl)-6-methyl-3-[(2-phenylacetyl)amino]indazole-1-carboxylate (CID 142662920) is tert-butyl 5-(3-aminophenyl)-6-methyl-3-[(2-phenylacetyl)amino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-aminophenyl)-6-methyl-3-[(2-phenylacetyl)amino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(3-aminophenyl)-6-methyl-3-[(2-phenylacetyl)amino]indazole-1-carboxylate is Cc1cc2c(cc1-c1cccc(N)c1)c(NC(=O)Cc1ccccc1)nn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(3-aminophenyl)-6-methyl-3-[(2-phenylacetyl)amino]indazole-1-carboxylate?
The InChIKey is AFFXJUMTQNFFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-17-13-23-22(16-21(17)19-11-8-12-20(28)15-19)25(30-31(23)26(33)34-27(2,3)4)29-24(32)14-18-9-6-5-7-10-18/h5-13,15-16H,14,28H2,1-4H3,(H,29,30,32).
What are the key properties of tert-butyl 5-(3-aminophenyl)-6-methyl-3-[(2-phenylacetyl)amino]indazole-1-carboxylate?
tert-butyl 5-(3-aminophenyl)-6-methyl-3-[(2-phenylacetyl)amino]indazole-1-carboxylate has a molecular weight of 456.55 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-aminophenyl)-6-methyl-3-[(2-phenylacetyl)amino]indazole-1-carboxylate is sourced from PubChem (CID 142662920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).