tert-butyl N-[[3-[3-cyclopropyl-4-(1H-indol-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C29H38N4O4 — CID 169092624

About tert-butyl N-[[3-[3-cyclopropyl-4-(1H-indol-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[3-[3-cyclopropyl-4-(1H-indol-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 169092624) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is tert-butyl N-[[3-[3-cyclopropyl-4-(1H-indol-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[3-cyclopropyl-4-(1H-indol-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 169092624
• Molecular Formula: C29H38N4O4
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.29
• IUPAC Name: tert-butyl N-[[3-[3-cyclopropyl-4-(1H-indol-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CC1CC(n2cc(-c3cccc4[nH]ccc34)c(C3CC3)n2)C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H38N4O4/c1-28(2,3)36-26(34)32(27(35)37-29(4,5)6)16-18-14-20(15-18)33-17-23(25(31-33)19-10-11-19)21-8-7-9-24-22(21)12-13-30-24/h7-9,12-13,17-20,30H,10-11,14-16H2,1-6H3
• InChIKey: JINFJTHZMZVEPS-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 89.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[3-cyclopropyl-4-(1H-indol-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[[3-[3-cyclopropyl-4-(1H-indol-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 169092624) is tert-butyl N-[[3-[3-cyclopropyl-4-(1H-indol-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[3-cyclopropyl-4-(1H-indol-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[[3-[3-cyclopropyl-4-(1H-indol-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(CC1CC(n2cc(-c3cccc4[nH]ccc34)c(C3CC3)n2)C1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[3-[3-cyclopropyl-4-(1H-indol-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is JINFJTHZMZVEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-28(2,3)36-26(34)32(27(35)37-29(4,5)6)16-18-14-20(15-18)33-17-23(25(31-33)19-10-11-19)21-8-7-9-24-22(21)12-13-30-24/h7-9,12-13,17-20,30H,10-11,14-16H2,1-6H3.

What are the key properties of tert-butyl N-[[3-[3-cyclopropyl-4-(1H-indol-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[[3-[3-cyclopropyl-4-(1H-indol-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 506.65 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[3-cyclopropyl-4-(1H-indol-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 169092624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).