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

C24H24Br2N4O3 — CID 71231499

IUPACtert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NC(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C24H24Br2N4O3/c1-24(2,3)33-23(32)29-12-21(17-10-27-19-6-4-13(25)8-15(17)19)30-22(31)18-11-28-20-7-5-14(26)9-16(18)20/h4-11,21,27-28H,12H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyDEHXRZSGNCXOQN-UHFFFAOYSA-N
MW576.29 g/mol
LogP6.17
Rot. Bonds5

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

tert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate (PubChem CID 71231499) has the molecular formula C24H24Br2N4O3 and a molecular weight of 576.29 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate
PubChem CID71231499
Molecular FormulaC24H24Br2N4O3
Molecular Weight576.29 g/mol
Exact Mass574.02
IUPAC Nametert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NC(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C24H24Br2N4O3/c1-24(2,3)33-23(32)29-12-21(17-10-27-19-6-4-13(25)8-15(17)19)30-22(31)18-11-28-20-7-5-14(26)9-16(18)20/h4-11,21,27-28H,12H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyDEHXRZSGNCXOQN-UHFFFAOYSA-N
XLogP6.17
TPSA99.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.29
LogP ≤ 56.17
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-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate (CID 71231499) is tert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCC(NC(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of tert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate?
The InChIKey is DEHXRZSGNCXOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Br2N4O3/c1-24(2,3)33-23(32)29-12-21(17-10-27-19-6-4-13(25)8-15(17)19)30-22(31)18-11-28-20-7-5-14(26)9-16(18)20/h4-11,21,27-28H,12H2,1-3H3,(H,29,32)(H,30,31).
What are the key properties of tert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate?
tert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate has a molecular weight of 576.29 g/mol, XLogP of 6.17, 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-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 71231499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).