tert-butyl 5-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromoindole-1-carboxylate

C25H27BrN2O5 — CID 71819391

IUPACtert-butyl 5-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(C(=O)c1ccccc1)c1ccc2c(ccn2C(=O)OC(C)(C)C)c1Br
InChIInChI=1S/C25H27BrN2O5/c1-24(2,3)32-22(30)27-15-14-17-18(27)12-13-19(20(17)26)28(23(31)33-25(4,5)6)21(29)16-10-8-7-9-11-16/h7-15H,1-6H3
InChIKeyZSSPIVCDWOOJIB-UHFFFAOYSA-N
MW515.40 g/mol
LogP6.77
Rot. Bonds2

About tert-butyl 5-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromoindole-1-carboxylate

tert-butyl 5-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromoindole-1-carboxylate (PubChem CID 71819391) has the molecular formula C25H27BrN2O5 and a molecular weight of 515.40 g/mol. Its IUPAC name is tert-butyl 5-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromoindole-1-carboxylate
PubChem CID71819391
Molecular FormulaC25H27BrN2O5
Molecular Weight515.40 g/mol
Exact Mass514.11
IUPAC Nametert-butyl 5-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(C(=O)c1ccccc1)c1ccc2c(ccn2C(=O)OC(C)(C)C)c1Br
InChIInChI=1S/C25H27BrN2O5/c1-24(2,3)32-22(30)27-15-14-17-18(27)12-13-19(20(17)26)28(23(31)33-25(4,5)6)21(29)16-10-8-7-9-11-16/h7-15H,1-6H3
InChIKeyZSSPIVCDWOOJIB-UHFFFAOYSA-N
XLogP6.77
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.40
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromoindole-1-carboxylate?
The IUPAC name of tert-butyl 5-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromoindole-1-carboxylate (CID 71819391) is tert-butyl 5-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromoindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromoindole-1-carboxylate is CC(C)(C)OC(=O)N(C(=O)c1ccccc1)c1ccc2c(ccn2C(=O)OC(C)(C)C)c1Br.
What is the InChIKey of tert-butyl 5-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromoindole-1-carboxylate?
The InChIKey is ZSSPIVCDWOOJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O5/c1-24(2,3)32-22(30)27-15-14-17-18(27)12-13-19(20(17)26)28(23(31)33-25(4,5)6)21(29)16-10-8-7-9-11-16/h7-15H,1-6H3.
What are the key properties of tert-butyl 5-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromoindole-1-carboxylate?
tert-butyl 5-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromoindole-1-carboxylate has a molecular weight of 515.40 g/mol, XLogP of 6.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromoindole-1-carboxylate is sourced from PubChem (CID 71819391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).