[1-(5-bromo-1H-indol-3-yl)-1-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3,3-dimethylbutan-2-yl] carbamate

C25H24Br2N4O4 — CID 90330605

IUPAC[1-(5-bromo-1H-indol-3-yl)-1-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3,3-dimethylbutan-2-yl] carbamate
SMILESCC(C)(C)C(OC(N)=O)C(NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C25H24Br2N4O4/c1-25(2,3)22(35-24(28)34)20(16-10-29-18-6-4-12(26)8-14(16)18)31-23(33)21(32)17-11-30-19-7-5-13(27)9-15(17)19/h4-11,20,22,29-30H,1-3H3,(H2,28,34)(H,31,33)
InChIKeyPPPQNGHJROXVMS-UHFFFAOYSA-N
MW604.30 g/mol
LogP5.72
Rot. Bonds6

About [1-(5-bromo-1H-indol-3-yl)-1-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3,3-dimethylbutan-2-yl] carbamate

[1-(5-bromo-1H-indol-3-yl)-1-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3,3-dimethylbutan-2-yl] carbamate (PubChem CID 90330605) has the molecular formula C25H24Br2N4O4 and a molecular weight of 604.30 g/mol. Its IUPAC name is [1-(5-bromo-1H-indol-3-yl)-1-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3,3-dimethylbutan-2-yl] carbamate.

Molecular Properties

Compound Name[1-(5-bromo-1H-indol-3-yl)-1-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3,3-dimethylbutan-2-yl] carbamate
PubChem CID90330605
Molecular FormulaC25H24Br2N4O4
Molecular Weight604.30 g/mol
Exact Mass602.02
IUPAC Name[1-(5-bromo-1H-indol-3-yl)-1-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3,3-dimethylbutan-2-yl] carbamate
SMILESCC(C)(C)C(OC(N)=O)C(NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C25H24Br2N4O4/c1-25(2,3)22(35-24(28)34)20(16-10-29-18-6-4-12(26)8-14(16)18)31-23(33)21(32)17-11-30-19-7-5-13(27)9-15(17)19/h4-11,20,22,29-30H,1-3H3,(H2,28,34)(H,31,33)
InChIKeyPPPQNGHJROXVMS-UHFFFAOYSA-N
XLogP5.72
TPSA130.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.30
LogP ≤ 55.72
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 [1-(5-bromo-1H-indol-3-yl)-1-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3,3-dimethylbutan-2-yl] carbamate?
The IUPAC name of [1-(5-bromo-1H-indol-3-yl)-1-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3,3-dimethylbutan-2-yl] carbamate (CID 90330605) is [1-(5-bromo-1H-indol-3-yl)-1-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3,3-dimethylbutan-2-yl] carbamate.
What is the SMILES notation for [1-(5-bromo-1H-indol-3-yl)-1-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3,3-dimethylbutan-2-yl] carbamate?
The canonical SMILES for [1-(5-bromo-1H-indol-3-yl)-1-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3,3-dimethylbutan-2-yl] carbamate is CC(C)(C)C(OC(N)=O)C(NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of [1-(5-bromo-1H-indol-3-yl)-1-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3,3-dimethylbutan-2-yl] carbamate?
The InChIKey is PPPQNGHJROXVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Br2N4O4/c1-25(2,3)22(35-24(28)34)20(16-10-29-18-6-4-12(26)8-14(16)18)31-23(33)21(32)17-11-30-19-7-5-13(27)9-15(17)19/h4-11,20,22,29-30H,1-3H3,(H2,28,34)(H,31,33).
What are the key properties of [1-(5-bromo-1H-indol-3-yl)-1-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3,3-dimethylbutan-2-yl] carbamate?
[1-(5-bromo-1H-indol-3-yl)-1-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3,3-dimethylbutan-2-yl] carbamate has a molecular weight of 604.30 g/mol, XLogP of 5.72, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromo-1H-indol-3-yl)-1-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3,3-dimethylbutan-2-yl] carbamate is sourced from PubChem (CID 90330605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).