tert-butyl N-[1-(7-bromo-3H-benzo[e]benzimidazol-2-yl)ethyl]-N-(2,3-dimethylcyclopropyl)carbamate

C23H28BrN3O2 — CID 123381445

IUPACtert-butyl N-[1-(7-bromo-3H-benzo[e]benzimidazol-2-yl)ethyl]-N-(2,3-dimethylcyclopropyl)carbamate
SMILESCC1C(C)C1N(C(=O)OC(C)(C)C)C(C)c1nc2c(ccc3cc(Br)ccc32)[nH]1
InChIInChI=1S/C23H28BrN3O2/c1-12-13(2)20(12)27(22(28)29-23(4,5)6)14(3)21-25-18-10-7-15-11-16(24)8-9-17(15)19(18)26-21/h7-14,20H,1-6H3,(H,25,26)
InChIKeyZMISTTWZXSFUJN-UHFFFAOYSA-N
MW458.40 g/mol
LogP6.43
Rot. Bonds3

About tert-butyl N-[1-(7-bromo-3H-benzo[e]benzimidazol-2-yl)ethyl]-N-(2,3-dimethylcyclopropyl)carbamate

tert-butyl N-[1-(7-bromo-3H-benzo[e]benzimidazol-2-yl)ethyl]-N-(2,3-dimethylcyclopropyl)carbamate (PubChem CID 123381445) has the molecular formula C23H28BrN3O2 and a molecular weight of 458.40 g/mol. Its IUPAC name is tert-butyl N-[1-(7-bromo-3H-benzo[e]benzimidazol-2-yl)ethyl]-N-(2,3-dimethylcyclopropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(7-bromo-3H-benzo[e]benzimidazol-2-yl)ethyl]-N-(2,3-dimethylcyclopropyl)carbamate
PubChem CID123381445
Molecular FormulaC23H28BrN3O2
Molecular Weight458.40 g/mol
Exact Mass457.14
IUPAC Nametert-butyl N-[1-(7-bromo-3H-benzo[e]benzimidazol-2-yl)ethyl]-N-(2,3-dimethylcyclopropyl)carbamate
SMILESCC1C(C)C1N(C(=O)OC(C)(C)C)C(C)c1nc2c(ccc3cc(Br)ccc32)[nH]1
InChIInChI=1S/C23H28BrN3O2/c1-12-13(2)20(12)27(22(28)29-23(4,5)6)14(3)21-25-18-10-7-15-11-16(24)8-9-17(15)19(18)26-21/h7-14,20H,1-6H3,(H,25,26)
InChIKeyZMISTTWZXSFUJN-UHFFFAOYSA-N
XLogP6.43
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.40
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(7-bromo-3H-benzo[e]benzimidazol-2-yl)ethyl]-N-(2,3-dimethylcyclopropyl)carbamate?
The IUPAC name of tert-butyl N-[1-(7-bromo-3H-benzo[e]benzimidazol-2-yl)ethyl]-N-(2,3-dimethylcyclopropyl)carbamate (CID 123381445) is tert-butyl N-[1-(7-bromo-3H-benzo[e]benzimidazol-2-yl)ethyl]-N-(2,3-dimethylcyclopropyl)carbamate.
What is the SMILES notation for tert-butyl N-[1-(7-bromo-3H-benzo[e]benzimidazol-2-yl)ethyl]-N-(2,3-dimethylcyclopropyl)carbamate?
The canonical SMILES for tert-butyl N-[1-(7-bromo-3H-benzo[e]benzimidazol-2-yl)ethyl]-N-(2,3-dimethylcyclopropyl)carbamate is CC1C(C)C1N(C(=O)OC(C)(C)C)C(C)c1nc2c(ccc3cc(Br)ccc32)[nH]1.
What is the InChIKey of tert-butyl N-[1-(7-bromo-3H-benzo[e]benzimidazol-2-yl)ethyl]-N-(2,3-dimethylcyclopropyl)carbamate?
The InChIKey is ZMISTTWZXSFUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O2/c1-12-13(2)20(12)27(22(28)29-23(4,5)6)14(3)21-25-18-10-7-15-11-16(24)8-9-17(15)19(18)26-21/h7-14,20H,1-6H3,(H,25,26).
What are the key properties of tert-butyl N-[1-(7-bromo-3H-benzo[e]benzimidazol-2-yl)ethyl]-N-(2,3-dimethylcyclopropyl)carbamate?
tert-butyl N-[1-(7-bromo-3H-benzo[e]benzimidazol-2-yl)ethyl]-N-(2,3-dimethylcyclopropyl)carbamate has a molecular weight of 458.40 g/mol, XLogP of 6.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(7-bromo-3H-benzo[e]benzimidazol-2-yl)ethyl]-N-(2,3-dimethylcyclopropyl)carbamate is sourced from PubChem (CID 123381445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).