tert-butyl N-[2-(4-bromo-6,7-dichloroindol-1-yl)ethyl]carbamate

C15H17BrCl2N2O2 — CID 170426500

IUPACtert-butyl N-[2-(4-bromo-6,7-dichloroindol-1-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1ccc2c(Br)cc(Cl)c(Cl)c21
InChIInChI=1S/C15H17BrCl2N2O2/c1-15(2,3)22-14(21)19-5-7-20-6-4-9-10(16)8-11(17)12(18)13(9)20/h4,6,8H,5,7H2,1-3H3,(H,19,21)
InChIKeyAOHUONLHQMWOCT-UHFFFAOYSA-N
MW408.12 g/mol
LogP5.24
Rot. Bonds3

About tert-butyl N-[2-(4-bromo-6,7-dichloroindol-1-yl)ethyl]carbamate

tert-butyl N-[2-(4-bromo-6,7-dichloroindol-1-yl)ethyl]carbamate (PubChem CID 170426500) has the molecular formula C15H17BrCl2N2O2 and a molecular weight of 408.12 g/mol. Its IUPAC name is tert-butyl N-[2-(4-bromo-6,7-dichloroindol-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-bromo-6,7-dichloroindol-1-yl)ethyl]carbamate
PubChem CID170426500
Molecular FormulaC15H17BrCl2N2O2
Molecular Weight408.12 g/mol
Exact Mass405.99
IUPAC Nametert-butyl N-[2-(4-bromo-6,7-dichloroindol-1-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1ccc2c(Br)cc(Cl)c(Cl)c21
InChIInChI=1S/C15H17BrCl2N2O2/c1-15(2,3)22-14(21)19-5-7-20-6-4-9-10(16)8-11(17)12(18)13(9)20/h4,6,8H,5,7H2,1-3H3,(H,19,21)
InChIKeyAOHUONLHQMWOCT-UHFFFAOYSA-N
XLogP5.24
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.12
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(6-chloroindol-1-yl)ethyl]carbamate
CID 22612762
tert-butyl N-[2-(4-bromo-1H-indol-1-yl)ethyl]carbamate
CID 66817413
tert-Butyl 3-bromo-5,6-dichloro-1H-indole-1-carboxylate
CID 119081610
Tert-butyl 4-bromo-7-chloroindole-1-carboxylate
CID 153383612
4-Bromo-6,7-dichloro-1H-indole
CID 169197373
Tert-butyl 4-bromo-5,7-dichloroindole-1-carboxylate
CID 169209580
Tert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate
CID 169496927
9-Bromo-6,7-dichloro-1,2,3,4-tetrahydropyrazino[1,2-a]indole;hydrochloride
CID 170426777
9-Bromo-6,7-dichloro-1,2,3,4-tetrahydropyrazino[1,2-a]indole
CID 170426778
N-[2-(4-bromo-6,7-dichloroindol-1-yl)ethyl]methanesulfonamide
CID 170426785
2-(4-Bromo-6,7-dichloroindol-1-yl)ethylcarbamic acid
CID 170426830
N-(1-bromo-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl)acetamide
CID 170426962

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-bromo-6,7-dichloroindol-1-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-bromo-6,7-dichloroindol-1-yl)ethyl]carbamate (CID 170426500) is tert-butyl N-[2-(4-bromo-6,7-dichloroindol-1-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-bromo-6,7-dichloroindol-1-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-bromo-6,7-dichloroindol-1-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCn1ccc2c(Br)cc(Cl)c(Cl)c21.
What is the InChIKey of tert-butyl N-[2-(4-bromo-6,7-dichloroindol-1-yl)ethyl]carbamate?
The InChIKey is AOHUONLHQMWOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrCl2N2O2/c1-15(2,3)22-14(21)19-5-7-20-6-4-9-10(16)8-11(17)12(18)13(9)20/h4,6,8H,5,7H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[2-(4-bromo-6,7-dichloroindol-1-yl)ethyl]carbamate?
tert-butyl N-[2-(4-bromo-6,7-dichloroindol-1-yl)ethyl]carbamate has a molecular weight of 408.12 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-bromo-6,7-dichloroindol-1-yl)ethyl]carbamate is sourced from PubChem (CID 170426500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).