tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl] carbamate

C33H33BrN6O4 — CID 175479309

About tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl] carbamate

tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl] carbamate (PubChem CID 175479309) has the molecular formula C33H33BrN6O4 and a molecular weight of 657.57 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl] carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl] carbamate
• PubChem CID: 175479309
• Molecular Formula: C33H33BrN6O4
• Molecular Weight: 657.57 g/mol
• Exact Mass: 656.17
• IUPAC Name: tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl] carbamate
• SMILES: CC(C)(C)OC(=O)Nc1c[nH]c2ccc(Br)cc12.CCc1ccc(-n2cc(-c3ccc4[nH]cc(OC(N)=O)c4c3)cn2)cc1
• InChI: InChI=1S/C20H18N4O2.C13H15BrN2O2/c1-2-13-3-6-16(7-4-13)24-12-15(10-23-24)14-5-8-18-17(9-14)19(11-22-18)26-20(21)25;1-13(2,3)18-12(17)16-11-7-15-10-5-4-8(14)6-9(10)11/h3-12,22H,2H2,1H3,(H2,21,25);4-7,15H,1-3H3,(H,16,17)
• InChIKey: BAUXAQOFLAOVBZ-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 140.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.57
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl] carbamate?

The IUPAC name of tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl] carbamate (CID 175479309) is tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl] carbamate.

What is the SMILES notation for tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl] carbamate?

The canonical SMILES for tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl] carbamate is CC(C)(C)OC(=O)Nc1c[nH]c2ccc(Br)cc12.CCc1ccc(-n2cc(-c3ccc4[nH]cc(OC(N)=O)c4c3)cn2)cc1.

What is the InChIKey of tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl] carbamate?

The InChIKey is BAUXAQOFLAOVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2.C13H15BrN2O2/c1-2-13-3-6-16(7-4-13)24-12-15(10-23-24)14-5-8-18-17(9-14)19(11-22-18)26-20(21)25;1-13(2,3)18-12(17)16-11-7-15-10-5-4-8(14)6-9(10)11/h3-12,22H,2H2,1H3,(H2,21,25);4-7,15H,1-3H3,(H,16,17).

What are the key properties of tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl] carbamate?

tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl] carbamate has a molecular weight of 657.57 g/mol, XLogP of 8.32, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl] carbamate is sourced from PubChem (CID 175479309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).