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

C25H26BrClN4O3 — CID 129127641

IUPACtert-butyl N-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-N-methylcarbamate
SMILESCN(CCNC(=O)c1c(-c2cc3cc(Cl)ccc3[nH]2)[nH]c2cc(Br)ccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C25H26BrClN4O3/c1-25(2,3)34-24(33)31(4)10-9-28-23(32)21-17-7-5-15(26)13-19(17)30-22(21)20-12-14-11-16(27)6-8-18(14)29-20/h5-8,11-13,29-30H,9-10H2,1-4H3,(H,28,32)
InChIKeyWCMNYPJDHDZKCC-UHFFFAOYSA-N
MW545.87 g/mol
LogP6.33
Rot. Bonds5

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

tert-butyl N-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-N-methylcarbamate (PubChem CID 129127641) has the molecular formula C25H26BrClN4O3 and a molecular weight of 545.87 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-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-N-methylcarbamate
PubChem CID129127641
Molecular FormulaC25H26BrClN4O3
Molecular Weight545.87 g/mol
Exact Mass544.09
IUPAC Nametert-butyl N-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-N-methylcarbamate
SMILESCN(CCNC(=O)c1c(-c2cc3cc(Cl)ccc3[nH]2)[nH]c2cc(Br)ccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C25H26BrClN4O3/c1-25(2,3)34-24(33)31(4)10-9-28-23(32)21-17-7-5-15(26)13-19(17)30-22(21)20-12-14-11-16(27)6-8-18(14)29-20/h5-8,11-13,29-30H,9-10H2,1-4H3,(H,28,32)
InChIKeyWCMNYPJDHDZKCC-UHFFFAOYSA-N
XLogP6.33
TPSA90.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.87
LogP ≤ 56.33
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-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-N-methylcarbamate (CID 129127641) is tert-butyl N-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-N-methylcarbamate.
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-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-N-methylcarbamate is CN(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-methylcarbamate?
The InChIKey is WCMNYPJDHDZKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrClN4O3/c1-25(2,3)34-24(33)31(4)10-9-28-23(32)21-17-7-5-15(26)13-19(17)30-22(21)20-12-14-11-16(27)6-8-18(14)29-20/h5-8,11-13,29-30H,9-10H2,1-4H3,(H,28,32).
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-methylcarbamate?
tert-butyl N-[2-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 545.87 g/mol, XLogP of 6.33, 5 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-methylcarbamate is sourced from PubChem (CID 129127641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).