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

C30H36N4O4 — CID 175245488

IUPACtert-butyl 5-[4-[3-amino-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-4-pyrrol-1-ylindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(-n3cccc3)c(-c3ccc(C(C)(CN)C(=O)OC(C)(C)C)cc3)ccc21
InChIInChI=1S/C30H36N4O4/c1-28(2,3)37-26(35)30(7,19-31)21-12-10-20(11-13-21)22-14-15-24-23(25(22)33-16-8-9-17-33)18-32-34(24)27(36)38-29(4,5)6/h8-18H,19,31H2,1-7H3
InChIKeyVJJUEAJZKLUKPO-UHFFFAOYSA-N
MW516.64 g/mol
LogP5.84
Rot. Bonds5

About 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

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 (PubChem CID 175245488) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 5-[4-[3-amino-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-4-pyrrol-1-ylindazole-1-carboxylate
PubChem CID175245488
Molecular FormulaC30H36N4O4
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC Nametert-butyl 5-[4-[3-amino-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-4-pyrrol-1-ylindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(-n3cccc3)c(-c3ccc(C(C)(CN)C(=O)OC(C)(C)C)cc3)ccc21
InChIInChI=1S/C30H36N4O4/c1-28(2,3)37-26(35)30(7,19-31)21-12-10-20(11-13-21)22-14-15-24-23(25(22)33-16-8-9-17-33)18-32-34(24)27(36)38-29(4,5)6/h8-18H,19,31H2,1-7H3
InChIKeyVJJUEAJZKLUKPO-UHFFFAOYSA-N
XLogP5.84
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)n1ncc2c(-n3cccc3)c(-c3ccc(C(C)(CN)C(=O)OC(C)(C)C)cc3)ccc21.
What is the InChIKey of 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?
The InChIKey is VJJUEAJZKLUKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-28(2,3)37-26(35)30(7,19-31)21-12-10-20(11-13-21)22-14-15-24-23(25(22)33-16-8-9-17-33)18-32-34(24)27(36)38-29(4,5)6/h8-18H,19,31H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 516.64 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175245488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).