tert-butyl 4-[[cyclobutylmethyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]methyl]-2,3-dihydroindole-1-carboxylate

C24H32N4O3 — CID 118552863

IUPACtert-butyl 4-[[cyclobutylmethyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
SMILESCc1cc(C(=O)N(Cc2cccc3c2CCN3C(=O)OC(C)(C)C)CC2CCC2)n[nH]1
InChIInChI=1S/C24H32N4O3/c1-16-13-20(26-25-16)22(29)27(14-17-7-5-8-17)15-18-9-6-10-21-19(18)11-12-28(21)23(30)31-24(2,3)4/h6,9-10,13,17H,5,7-8,11-12,14-15H2,1-4H3,(H,25,26)
InChIKeyCVEMNJZPFDVKFH-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.46
Rot. Bonds5

About tert-butyl 4-[[cyclobutylmethyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]methyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 4-[[cyclobutylmethyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]methyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 118552863) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is tert-butyl 4-[[cyclobutylmethyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]methyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[cyclobutylmethyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
PubChem CID118552863
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Nametert-butyl 4-[[cyclobutylmethyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
SMILESCc1cc(C(=O)N(Cc2cccc3c2CCN3C(=O)OC(C)(C)C)CC2CCC2)n[nH]1
InChIInChI=1S/C24H32N4O3/c1-16-13-20(26-25-16)22(29)27(14-17-7-5-8-17)15-18-9-6-10-21-19(18)11-12-28(21)23(30)31-24(2,3)4/h6,9-10,13,17H,5,7-8,11-12,14-15H2,1-4H3,(H,25,26)
InChIKeyCVEMNJZPFDVKFH-UHFFFAOYSA-N
XLogP4.46
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[cyclobutylmethyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]methyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[cyclobutylmethyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]methyl]-2,3-dihydroindole-1-carboxylate (CID 118552863) is tert-butyl 4-[[cyclobutylmethyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]methyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[cyclobutylmethyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]methyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[cyclobutylmethyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]methyl]-2,3-dihydroindole-1-carboxylate is Cc1cc(C(=O)N(Cc2cccc3c2CCN3C(=O)OC(C)(C)C)CC2CCC2)n[nH]1.
What is the InChIKey of tert-butyl 4-[[cyclobutylmethyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]methyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is CVEMNJZPFDVKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-16-13-20(26-25-16)22(29)27(14-17-7-5-8-17)15-18-9-6-10-21-19(18)11-12-28(21)23(30)31-24(2,3)4/h6,9-10,13,17H,5,7-8,11-12,14-15H2,1-4H3,(H,25,26).
What are the key properties of tert-butyl 4-[[cyclobutylmethyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]methyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 4-[[cyclobutylmethyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]methyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 424.55 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[cyclobutylmethyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]methyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 118552863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).