tert-butyl N-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-N-ethylcarbamate

C26H28BrClN4O3 — CID 129127324

IUPACtert-butyl N-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-N-ethylcarbamate
SMILESCCN(CCNC(=O)c1c(-c2cc3cc(Cl)ccc3[nH]2)[nH]c2cc(Br)ccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C26H28BrClN4O3/c1-5-32(25(34)35-26(2,3)4)11-10-29-24(33)22-18-8-6-16(27)14-20(18)31-23(22)21-13-15-12-17(28)7-9-19(15)30-21/h6-9,12-14,30-31H,5,10-11H2,1-4H3,(H,29,33)
InChIKeyICUJJAPIBAYONW-UHFFFAOYSA-N
MW559.89 g/mol
LogP6.72
Rot. Bonds6

About tert-butyl N-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-N-ethylcarbamate

tert-butyl N-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-N-ethylcarbamate (PubChem CID 129127324) has the molecular formula C26H28BrClN4O3 and a molecular weight of 559.89 g/mol. Its IUPAC name is tert-butyl N-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-N-ethylcarbamate
PubChem CID129127324
Molecular FormulaC26H28BrClN4O3
Molecular Weight559.89 g/mol
Exact Mass558.10
IUPAC Nametert-butyl N-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-N-ethylcarbamate
SMILESCCN(CCNC(=O)c1c(-c2cc3cc(Cl)ccc3[nH]2)[nH]c2cc(Br)ccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C26H28BrClN4O3/c1-5-32(25(34)35-26(2,3)4)11-10-29-24(33)22-18-8-6-16(27)14-20(18)31-23(22)21-13-15-12-17(28)7-9-19(15)30-21/h6-9,12-14,30-31H,5,10-11H2,1-4H3,(H,29,33)
InChIKeyICUJJAPIBAYONW-UHFFFAOYSA-N
XLogP6.72
TPSA90.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.89
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-N-ethylcarbamate (CID 129127324) is tert-butyl N-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-N-ethylcarbamate is CCN(CCNC(=O)c1c(-c2cc3cc(Cl)ccc3[nH]2)[nH]c2cc(Br)ccc12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-N-ethylcarbamate?
The InChIKey is ICUJJAPIBAYONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrClN4O3/c1-5-32(25(34)35-26(2,3)4)11-10-29-24(33)22-18-8-6-16(27)14-20(18)31-23(22)21-13-15-12-17(28)7-9-19(15)30-21/h6-9,12-14,30-31H,5,10-11H2,1-4H3,(H,29,33).
What are the key properties of tert-butyl N-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-N-ethylcarbamate?
tert-butyl N-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-N-ethylcarbamate has a molecular weight of 559.89 g/mol, XLogP of 6.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 129127324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).