tert-butyl 4-amino-5-[4-[2-isocyanato-3-[(2-methylpropan-2-yl)oxy]pentan-3-yl]phenyl]indazole-1-carboxylate

C28H36N4O4 — CID 87204921

IUPACtert-butyl 4-amino-5-[4-[2-isocyanato-3-[(2-methylpropan-2-yl)oxy]pentan-3-yl]phenyl]indazole-1-carboxylate
SMILESCCC(OC(C)(C)C)(c1ccc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2N)cc1)C(C)N=C=O
InChIInChI=1S/C28H36N4O4/c1-9-28(18(2)30-17-33,36-27(6,7)8)20-12-10-19(11-13-20)21-14-15-23-22(24(21)29)16-31-32(23)25(34)35-26(3,4)5/h10-16,18H,9,29H2,1-8H3
InChIKeyTVPYEOPEAMWYJG-UHFFFAOYSA-N
MW492.62 g/mol
LogP6.21
Rot. Bonds6

About tert-butyl 4-amino-5-[4-[2-isocyanato-3-[(2-methylpropan-2-yl)oxy]pentan-3-yl]phenyl]indazole-1-carboxylate

tert-butyl 4-amino-5-[4-[2-isocyanato-3-[(2-methylpropan-2-yl)oxy]pentan-3-yl]phenyl]indazole-1-carboxylate (PubChem CID 87204921) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl 4-amino-5-[4-[2-isocyanato-3-[(2-methylpropan-2-yl)oxy]pentan-3-yl]phenyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-5-[4-[2-isocyanato-3-[(2-methylpropan-2-yl)oxy]pentan-3-yl]phenyl]indazole-1-carboxylate
PubChem CID87204921
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Nametert-butyl 4-amino-5-[4-[2-isocyanato-3-[(2-methylpropan-2-yl)oxy]pentan-3-yl]phenyl]indazole-1-carboxylate
SMILESCCC(OC(C)(C)C)(c1ccc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2N)cc1)C(C)N=C=O
InChIInChI=1S/C28H36N4O4/c1-9-28(18(2)30-17-33,36-27(6,7)8)20-12-10-19(11-13-20)21-14-15-23-22(24(21)29)16-31-32(23)25(34)35-26(3,4)5/h10-16,18H,9,29H2,1-8H3
InChIKeyTVPYEOPEAMWYJG-UHFFFAOYSA-N
XLogP6.21
TPSA108.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]phenyl]-4-nitroindazole-1-carboxylate
CID 23134426
tert-butyl 5-[4-[3-amino-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-4-pyrrol-1-ylindazole-1-carboxylate
CID 175245488
tert-butyl 4-(dimethylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]indazole-1-carboxylate
CID 66919485
tert-butyl 5-(2-bromoacetyl)-4-fluoroindazole-1-carboxylate
CID 164842725
tert-butyl 5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-nitroindazole-1-carboxylate
CID 23134605
tert-butyl 4-cyanoindazole-1-carboxylate
CID 67235988
tert-butyl 5-hydroxyindazole-1-carboxylate
CID 118798018
tert-butyl 5-(2-aminopyrimidin-4-yl)indazole-1-carboxylate
CID 172532327
tert-butyl 5-[2-(methylamino)propanoylamino]pyrazolo[4,5-b]pyridine-1-carboxylate
CID 146570084
tert-butyl 5-methyl-4-propan-2-ylpyrazole-1-carboxylate
CID 165371899
tert-butyl 6-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate
CID 118987115
tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]indazole-1-carboxylate
CID 168675109

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-5-[4-[2-isocyanato-3-[(2-methylpropan-2-yl)oxy]pentan-3-yl]phenyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-5-[4-[2-isocyanato-3-[(2-methylpropan-2-yl)oxy]pentan-3-yl]phenyl]indazole-1-carboxylate (CID 87204921) is tert-butyl 4-amino-5-[4-[2-isocyanato-3-[(2-methylpropan-2-yl)oxy]pentan-3-yl]phenyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-5-[4-[2-isocyanato-3-[(2-methylpropan-2-yl)oxy]pentan-3-yl]phenyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-5-[4-[2-isocyanato-3-[(2-methylpropan-2-yl)oxy]pentan-3-yl]phenyl]indazole-1-carboxylate is CCC(OC(C)(C)C)(c1ccc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2N)cc1)C(C)N=C=O.
What is the InChIKey of tert-butyl 4-amino-5-[4-[2-isocyanato-3-[(2-methylpropan-2-yl)oxy]pentan-3-yl]phenyl]indazole-1-carboxylate?
The InChIKey is TVPYEOPEAMWYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-9-28(18(2)30-17-33,36-27(6,7)8)20-12-10-19(11-13-20)21-14-15-23-22(24(21)29)16-31-32(23)25(34)35-26(3,4)5/h10-16,18H,9,29H2,1-8H3.
What are the key properties of tert-butyl 4-amino-5-[4-[2-isocyanato-3-[(2-methylpropan-2-yl)oxy]pentan-3-yl]phenyl]indazole-1-carboxylate?
tert-butyl 4-amino-5-[4-[2-isocyanato-3-[(2-methylpropan-2-yl)oxy]pentan-3-yl]phenyl]indazole-1-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-5-[4-[2-isocyanato-3-[(2-methylpropan-2-yl)oxy]pentan-3-yl]phenyl]indazole-1-carboxylate is sourced from PubChem (CID 87204921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).