tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(1H-indole-3-carbonylamino)ethyl]carbamate

C24H25BrN4O3 — CID 71231501

IUPACtert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(1H-indole-3-carbonylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NC(=O)c1c[nH]c2ccccc12)c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C24H25BrN4O3/c1-24(2,3)32-23(31)28-13-21(17-11-27-20-10-14(25)8-9-16(17)20)29-22(30)18-12-26-19-7-5-4-6-15(18)19/h4-12,21,26-27H,13H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyXXHVHYFTOVQXCF-UHFFFAOYSA-N
MW497.39 g/mol
LogP5.41
Rot. Bonds5

About tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(1H-indole-3-carbonylamino)ethyl]carbamate

tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(1H-indole-3-carbonylamino)ethyl]carbamate (PubChem CID 71231501) has the molecular formula C24H25BrN4O3 and a molecular weight of 497.39 g/mol. Its IUPAC name is tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(1H-indole-3-carbonylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(1H-indole-3-carbonylamino)ethyl]carbamate
PubChem CID71231501
Molecular FormulaC24H25BrN4O3
Molecular Weight497.39 g/mol
Exact Mass496.11
IUPAC Nametert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(1H-indole-3-carbonylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NC(=O)c1c[nH]c2ccccc12)c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C24H25BrN4O3/c1-24(2,3)32-23(31)28-13-21(17-11-27-20-10-14(25)8-9-16(17)20)29-22(30)18-12-26-19-7-5-4-6-15(18)19/h4-12,21,26-27H,13H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyXXHVHYFTOVQXCF-UHFFFAOYSA-N
XLogP5.41
TPSA99.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.39
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(1H-indole-3-carbonylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(1H-indole-3-carbonylamino)ethyl]carbamate (CID 71231501) is tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(1H-indole-3-carbonylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(1H-indole-3-carbonylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(1H-indole-3-carbonylamino)ethyl]carbamate is CC(C)(C)OC(=O)NCC(NC(=O)c1c[nH]c2ccccc12)c1c[nH]c2cc(Br)ccc12.
What is the InChIKey of tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(1H-indole-3-carbonylamino)ethyl]carbamate?
The InChIKey is XXHVHYFTOVQXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O3/c1-24(2,3)32-23(31)28-13-21(17-11-27-20-10-14(25)8-9-16(17)20)29-22(30)18-12-26-19-7-5-4-6-15(18)19/h4-12,21,26-27H,13H2,1-3H3,(H,28,31)(H,29,30).
What are the key properties of tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(1H-indole-3-carbonylamino)ethyl]carbamate?
tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(1H-indole-3-carbonylamino)ethyl]carbamate has a molecular weight of 497.39 g/mol, XLogP of 5.41, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(1H-indole-3-carbonylamino)ethyl]carbamate is sourced from PubChem (CID 71231501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).