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

C25H25BrN4O4 — CID 71231098

IUPACtert-butyl N-[2-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-2-(1H-indol-3-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NC(=O)C(=O)c1c[nH]c2cc(Br)ccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C25H25BrN4O4/c1-25(2,3)34-24(33)29-13-21(17-11-27-19-7-5-4-6-15(17)19)30-23(32)22(31)18-12-28-20-10-14(26)8-9-16(18)20/h4-12,21,27-28H,13H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyNXHLMTYOSCRNJE-UHFFFAOYSA-N
MW525.40 g/mol
LogP4.98
Rot. Bonds6

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

tert-butyl N-[2-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-2-(1H-indol-3-yl)ethyl]carbamate (PubChem CID 71231098) has the molecular formula C25H25BrN4O4 and a molecular weight of 525.40 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-2-(1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-2-(1H-indol-3-yl)ethyl]carbamate
PubChem CID71231098
Molecular FormulaC25H25BrN4O4
Molecular Weight525.40 g/mol
Exact Mass524.11
IUPAC Nametert-butyl N-[2-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-2-(1H-indol-3-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NC(=O)C(=O)c1c[nH]c2cc(Br)ccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C25H25BrN4O4/c1-25(2,3)34-24(33)29-13-21(17-11-27-19-7-5-4-6-15(17)19)30-23(32)22(31)18-12-28-20-10-14(26)8-9-16(18)20/h4-12,21,27-28H,13H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyNXHLMTYOSCRNJE-UHFFFAOYSA-N
XLogP4.98
TPSA116.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.40
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-2-(1H-indol-3-yl)ethyl]carbamate with MolForge

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Related Compounds

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2-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide
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2-(3-Acetyl-indol-1-yl)-N-[2-(1H-indol-3-yl)-ethyl]-acetamide
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CID 15104601
4-bromo-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-2-(1H-indol-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-2-(1H-indol-3-yl)ethyl]carbamate (CID 71231098) is tert-butyl N-[2-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-2-(1H-indol-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-2-(1H-indol-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-2-(1H-indol-3-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCC(NC(=O)C(=O)c1c[nH]c2cc(Br)ccc12)c1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl N-[2-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-2-(1H-indol-3-yl)ethyl]carbamate?
The InChIKey is NXHLMTYOSCRNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O4/c1-25(2,3)34-24(33)29-13-21(17-11-27-19-7-5-4-6-15(17)19)30-23(32)22(31)18-12-28-20-10-14(26)8-9-16(18)20/h4-12,21,27-28H,13H2,1-3H3,(H,29,33)(H,30,32).
What are the key properties of tert-butyl N-[2-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-2-(1H-indol-3-yl)ethyl]carbamate?
tert-butyl N-[2-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-2-(1H-indol-3-yl)ethyl]carbamate has a molecular weight of 525.40 g/mol, XLogP of 4.98, 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-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-2-(1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 71231098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).