tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate

C25H24Br2N4O4 — CID 71231099

IUPACtert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C25H24Br2N4O4/c1-25(2,3)35-24(34)30-12-21(17-10-28-19-6-4-13(26)8-15(17)19)31-23(33)22(32)18-11-29-20-7-5-14(27)9-16(18)20/h4-11,21,28-29H,12H2,1-3H3,(H,30,34)(H,31,33)
InChIKeyOHDNXMPLWZUCLF-UHFFFAOYSA-N
MW604.30 g/mol
LogP5.74
Rot. Bonds6

About tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate

tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate (PubChem CID 71231099) has the molecular formula C25H24Br2N4O4 and a molecular weight of 604.30 g/mol. Its IUPAC name is tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate
PubChem CID71231099
Molecular FormulaC25H24Br2N4O4
Molecular Weight604.30 g/mol
Exact Mass602.02
IUPAC Nametert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C25H24Br2N4O4/c1-25(2,3)35-24(34)30-12-21(17-10-28-19-6-4-13(26)8-15(17)19)31-23(33)22(32)18-11-29-20-7-5-14(27)9-16(18)20/h4-11,21,28-29H,12H2,1-3H3,(H,30,34)(H,31,33)
InChIKeyOHDNXMPLWZUCLF-UHFFFAOYSA-N
XLogP5.74
TPSA116.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.30
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate (CID 71231099) is tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCC(NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate?
The InChIKey is OHDNXMPLWZUCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Br2N4O4/c1-25(2,3)35-24(34)30-12-21(17-10-28-19-6-4-13(26)8-15(17)19)31-23(33)22(32)18-11-29-20-7-5-14(27)9-16(18)20/h4-11,21,28-29H,12H2,1-3H3,(H,30,34)(H,31,33).
What are the key properties of tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate?
tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate has a molecular weight of 604.30 g/mol, XLogP of 5.74, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate is sourced from PubChem (CID 71231099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).