tert-butyl N-[2-(6-amino-1H-indol-3-yl)ethyl]-N-[2-(4-bromophenyl)ethyl]carbamate

C23H28BrN3O2 — CID 69162575

IUPACtert-butyl N-[2-(6-amino-1H-indol-3-yl)ethyl]-N-[2-(4-bromophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(Br)cc1)CCc1c[nH]c2cc(N)ccc12
InChIInChI=1S/C23H28BrN3O2/c1-23(2,3)29-22(28)27(12-10-16-4-6-18(24)7-5-16)13-11-17-15-26-21-14-19(25)8-9-20(17)21/h4-9,14-15,26H,10-13,25H2,1-3H3
InChIKeyMZRLSQVQFGZABX-UHFFFAOYSA-N
MW458.40 g/mol
LogP5.53
Rot. Bonds6

About tert-butyl N-[2-(6-amino-1H-indol-3-yl)ethyl]-N-[2-(4-bromophenyl)ethyl]carbamate

tert-butyl N-[2-(6-amino-1H-indol-3-yl)ethyl]-N-[2-(4-bromophenyl)ethyl]carbamate (PubChem CID 69162575) has the molecular formula C23H28BrN3O2 and a molecular weight of 458.40 g/mol. Its IUPAC name is tert-butyl N-[2-(6-amino-1H-indol-3-yl)ethyl]-N-[2-(4-bromophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(6-amino-1H-indol-3-yl)ethyl]-N-[2-(4-bromophenyl)ethyl]carbamate
PubChem CID69162575
Molecular FormulaC23H28BrN3O2
Molecular Weight458.40 g/mol
Exact Mass457.14
IUPAC Nametert-butyl N-[2-(6-amino-1H-indol-3-yl)ethyl]-N-[2-(4-bromophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(Br)cc1)CCc1c[nH]c2cc(N)ccc12
InChIInChI=1S/C23H28BrN3O2/c1-23(2,3)29-22(28)27(12-10-16-4-6-18(24)7-5-16)13-11-17-15-26-21-14-19(25)8-9-20(17)21/h4-9,14-15,26H,10-13,25H2,1-3H3
InChIKeyMZRLSQVQFGZABX-UHFFFAOYSA-N
XLogP5.53
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.40
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(6-bromo-1H-indol-3-yl)ethyl]-N-(dimethylsulfamoyl)carbamate
CID 166911546
2-[2-(1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 122388919
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-methylcarbamate
CID 10083475
1-(6-bromo-1H-indol-3-yl)-2-methylpropan-2-ol
CID 84712066
tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
CID 146018002
2-(6-amino-1H-indol-3-yl)-N-methylacetamide
CID 155392040
3-[2-(dimethylamino)ethyl]-1H-indol-5-amine
CID 11820211
tert-butyl N-[[(1S,6R)-6-(cyanomethyl)cyclohex-3-en-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 132537903
tert-butyl N-[[3-(2-hydroxyethyl)phenyl]methyl]-N-[2-(7-methyl-1H-indol-3-yl)ethyl]carbamate
CID 67165618
tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
CID 59315049
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate
CID 54547220
[benzyl(hydroxy)amino]-[2-(6-bromo-1H-indol-3-yl)ethyl]carbamic acid
CID 89387730

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(6-amino-1H-indol-3-yl)ethyl]-N-[2-(4-bromophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(6-amino-1H-indol-3-yl)ethyl]-N-[2-(4-bromophenyl)ethyl]carbamate (CID 69162575) is tert-butyl N-[2-(6-amino-1H-indol-3-yl)ethyl]-N-[2-(4-bromophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(6-amino-1H-indol-3-yl)ethyl]-N-[2-(4-bromophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(6-amino-1H-indol-3-yl)ethyl]-N-[2-(4-bromophenyl)ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1ccc(Br)cc1)CCc1c[nH]c2cc(N)ccc12.
What is the InChIKey of tert-butyl N-[2-(6-amino-1H-indol-3-yl)ethyl]-N-[2-(4-bromophenyl)ethyl]carbamate?
The InChIKey is MZRLSQVQFGZABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O2/c1-23(2,3)29-22(28)27(12-10-16-4-6-18(24)7-5-16)13-11-17-15-26-21-14-19(25)8-9-20(17)21/h4-9,14-15,26H,10-13,25H2,1-3H3.
What are the key properties of tert-butyl N-[2-(6-amino-1H-indol-3-yl)ethyl]-N-[2-(4-bromophenyl)ethyl]carbamate?
tert-butyl N-[2-(6-amino-1H-indol-3-yl)ethyl]-N-[2-(4-bromophenyl)ethyl]carbamate has a molecular weight of 458.40 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(6-amino-1H-indol-3-yl)ethyl]-N-[2-(4-bromophenyl)ethyl]carbamate is sourced from PubChem (CID 69162575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).