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

C25H27BrN4O3 — CID 129212082

IUPACtert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(6-methyl-1H-indole-3-carbonyl)amino]ethyl]carbamate
SMILESCc1ccc2c(C(=O)NC(CNC(=O)OC(C)(C)C)c3c[nH]c4ccc(Br)cc34)c[nH]c2c1
InChIInChI=1S/C25H27BrN4O3/c1-14-5-7-16-19(12-28-21(16)9-14)23(31)30-22(13-29-24(32)33-25(2,3)4)18-11-27-20-8-6-15(26)10-17(18)20/h5-12,22,27-28H,13H2,1-4H3,(H,29,32)(H,30,31)
InChIKeyUBLZURYZGLDWFT-UHFFFAOYSA-N
MW511.42 g/mol
LogP5.72
Rot. Bonds5

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

tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(6-methyl-1H-indole-3-carbonyl)amino]ethyl]carbamate (PubChem CID 129212082) has the molecular formula C25H27BrN4O3 and a molecular weight of 511.42 g/mol. Its IUPAC name is tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(6-methyl-1H-indole-3-carbonyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(6-methyl-1H-indole-3-carbonyl)amino]ethyl]carbamate
PubChem CID129212082
Molecular FormulaC25H27BrN4O3
Molecular Weight511.42 g/mol
Exact Mass510.13
IUPAC Nametert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(6-methyl-1H-indole-3-carbonyl)amino]ethyl]carbamate
SMILESCc1ccc2c(C(=O)NC(CNC(=O)OC(C)(C)C)c3c[nH]c4ccc(Br)cc34)c[nH]c2c1
InChIInChI=1S/C25H27BrN4O3/c1-14-5-7-16-19(12-28-21(16)9-14)23(31)30-22(13-29-24(32)33-25(2,3)4)18-11-27-20-8-6-15(26)10-17(18)20/h5-12,22,27-28H,13H2,1-4H3,(H,29,32)(H,30,31)
InChIKeyUBLZURYZGLDWFT-UHFFFAOYSA-N
XLogP5.72
TPSA99.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.42
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(6-methyl-1H-indole-3-carbonyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(6-methyl-1H-indole-3-carbonyl)amino]ethyl]carbamate (CID 129212082) is tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(6-methyl-1H-indole-3-carbonyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(6-methyl-1H-indole-3-carbonyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(6-methyl-1H-indole-3-carbonyl)amino]ethyl]carbamate is Cc1ccc2c(C(=O)NC(CNC(=O)OC(C)(C)C)c3c[nH]c4ccc(Br)cc34)c[nH]c2c1.
What is the InChIKey of tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(6-methyl-1H-indole-3-carbonyl)amino]ethyl]carbamate?
The InChIKey is UBLZURYZGLDWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O3/c1-14-5-7-16-19(12-28-21(16)9-14)23(31)30-22(13-29-24(32)33-25(2,3)4)18-11-27-20-8-6-15(26)10-17(18)20/h5-12,22,27-28H,13H2,1-4H3,(H,29,32)(H,30,31).
What are the key properties of tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(6-methyl-1H-indole-3-carbonyl)amino]ethyl]carbamate?
tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(6-methyl-1H-indole-3-carbonyl)amino]ethyl]carbamate has a molecular weight of 511.42 g/mol, XLogP of 5.72, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(6-methyl-1H-indole-3-carbonyl)amino]ethyl]carbamate is sourced from PubChem (CID 129212082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).