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

C37H41BrN6O4 — CID 175753521

IUPACtert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;tert-butyl N-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1c[nH]c2ccc(Br)cc12.CCc1ccc(-n2cc(-c3ccc4[nH]cc(NC(=O)OC(C)(C)C)c4c3)cn2)cc1
InChIInChI=1S/C24H26N4O2.C13H15BrN2O2/c1-5-16-6-9-19(10-7-16)28-15-18(13-26-28)17-8-11-21-20(12-17)22(14-25-21)27-23(29)30-24(2,3)4;1-13(2,3)18-12(17)16-11-7-15-10-5-4-8(14)6-9(10)11/h6-15,25H,5H2,1-4H3,(H,27,29);4-7,15H,1-3H3,(H,16,17)
InChIKeyACYKMDZNZHHENX-UHFFFAOYSA-N
MW713.68 g/mol
LogP10.21
Rot. Bonds5

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

tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;tert-butyl N-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]carbamate (PubChem CID 175753521) has the molecular formula C37H41BrN6O4 and a molecular weight of 713.68 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;tert-butyl N-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;tert-butyl N-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]carbamate
PubChem CID175753521
Molecular FormulaC37H41BrN6O4
Molecular Weight713.68 g/mol
Exact Mass712.24
IUPAC Nametert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;tert-butyl N-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1c[nH]c2ccc(Br)cc12.CCc1ccc(-n2cc(-c3ccc4[nH]cc(NC(=O)OC(C)(C)C)c4c3)cn2)cc1
InChIInChI=1S/C24H26N4O2.C13H15BrN2O2/c1-5-16-6-9-19(10-7-16)28-15-18(13-26-28)17-8-11-21-20(12-17)22(14-25-21)27-23(29)30-24(2,3)4;1-13(2,3)18-12(17)16-11-7-15-10-5-4-8(14)6-9(10)11/h6-15,25H,5H2,1-4H3,(H,27,29);4-7,15H,1-3H3,(H,16,17)
InChIKeyACYKMDZNZHHENX-UHFFFAOYSA-N
XLogP10.21
TPSA126.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.68
LogP ≤ 510.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;tert-butyl N-[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;tert-butyl N-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]carbamate (CID 175753521) is tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;tert-butyl N-[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;tert-butyl N-[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;tert-butyl N-[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(NC(=O)OC(C)(C)C)c4c3)cn2)cc1.
What is the InChIKey of tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;tert-butyl N-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]carbamate?
The InChIKey is ACYKMDZNZHHENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2.C13H15BrN2O2/c1-5-16-6-9-19(10-7-16)28-15-18(13-26-28)17-8-11-21-20(12-17)22(14-25-21)27-23(29)30-24(2,3)4;1-13(2,3)18-12(17)16-11-7-15-10-5-4-8(14)6-9(10)11/h6-15,25H,5H2,1-4H3,(H,27,29);4-7,15H,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;tert-butyl N-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]carbamate?
tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;tert-butyl N-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]carbamate has a molecular weight of 713.68 g/mol, XLogP of 10.21, 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;tert-butyl N-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]carbamate is sourced from PubChem (CID 175753521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).