tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;2,2,2-trifluoroacetic acid

C38H37BrF6N6O6 — CID 175753513

IUPACtert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)Nc1c[nH]c2ccc(-c3cnn(-c4ccc(C(F)(F)F)cc4)c3)cc12.CC(C)(C)OC(=O)Nc1c[nH]c2ccc(Br)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21F3N4O2.C13H15BrN2O2.C2HF3O2/c1-22(2,3)32-21(31)29-20-12-27-19-9-4-14(10-18(19)20)15-11-28-30(13-15)17-7-5-16(6-8-17)23(24,25)26;1-13(2,3)18-12(17)16-11-7-15-10-5-4-8(14)6-9(10)11;3-2(4,5)1(6)7/h4-13,27H,1-3H3,(H,29,31);4-7,15H,1-3H3,(H,16,17);(H,6,7)
InChIKeyALVBGKQAXVAOEL-UHFFFAOYSA-N
MW867.64 g/mol
LogP11.30
Rot. Bonds4

About tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;2,2,2-trifluoroacetic acid

tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 175753513) has the molecular formula C38H37BrF6N6O6 and a molecular weight of 867.64 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID175753513
Molecular FormulaC38H37BrF6N6O6
Molecular Weight867.64 g/mol
Exact Mass866.19
IUPAC Nametert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)Nc1c[nH]c2ccc(-c3cnn(-c4ccc(C(F)(F)F)cc4)c3)cc12.CC(C)(C)OC(=O)Nc1c[nH]c2ccc(Br)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21F3N4O2.C13H15BrN2O2.C2HF3O2/c1-22(2,3)32-21(31)29-20-12-27-19-9-4-14(10-18(19)20)15-11-28-30(13-15)17-7-5-16(6-8-17)23(24,25)26;1-13(2,3)18-12(17)16-11-7-15-10-5-4-8(14)6-9(10)11;3-2(4,5)1(6)7/h4-13,27H,1-3H3,(H,29,31);4-7,15H,1-3H3,(H,16,17);(H,6,7)
InChIKeyALVBGKQAXVAOEL-UHFFFAOYSA-N
XLogP11.30
TPSA163.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.64
LogP ≤ 511.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;2,2,2-trifluoroacetic acid (CID 175753513) is tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)Nc1c[nH]c2ccc(-c3cnn(-c4ccc(C(F)(F)F)cc4)c3)cc12.CC(C)(C)OC(=O)Nc1c[nH]c2ccc(Br)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is ALVBGKQAXVAOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2.C13H15BrN2O2.C2HF3O2/c1-22(2,3)32-21(31)29-20-12-27-19-9-4-14(10-18(19)20)15-11-28-30(13-15)17-7-5-16(6-8-17)23(24,25)26;1-13(2,3)18-12(17)16-11-7-15-10-5-4-8(14)6-9(10)11;3-2(4,5)1(6)7/h4-13,27H,1-3H3,(H,29,31);4-7,15H,1-3H3,(H,16,17);(H,6,7).
What are the key properties of tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;2,2,2-trifluoroacetic acid?
tert-butyl N-(5-bromo-1H-indol-3-yl)carbamate;tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 867.64 g/mol, XLogP of 11.30, 4 rotatable bonds, 5 hydrogen bond donors, and 7 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-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175753513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).