[2-(5-bromo-1H-indol-3-yl)-2-[(5-bromo-1-methylindole-3-carbonyl)amino]ethyl] carbamate

C21H18Br2N4O3 — CID 71223615

IUPAC[2-(5-bromo-1H-indol-3-yl)-2-[(5-bromo-1-methylindole-3-carbonyl)amino]ethyl] carbamate
SMILESCn1cc(C(=O)NC(COC(N)=O)c2c[nH]c3ccc(Br)cc23)c2cc(Br)ccc21
InChIInChI=1S/C21H18Br2N4O3/c1-27-9-16(14-7-12(23)3-5-19(14)27)20(28)26-18(10-30-21(24)29)15-8-25-17-4-2-11(22)6-13(15)17/h2-9,18,25H,10H2,1H3,(H2,24,29)(H,26,28)
InChIKeyLDAVFAGBNJGKAN-UHFFFAOYSA-N
MW534.21 g/mol
LogP4.75
Rot. Bonds5

About [2-(5-bromo-1H-indol-3-yl)-2-[(5-bromo-1-methylindole-3-carbonyl)amino]ethyl] carbamate

[2-(5-bromo-1H-indol-3-yl)-2-[(5-bromo-1-methylindole-3-carbonyl)amino]ethyl] carbamate (PubChem CID 71223615) has the molecular formula C21H18Br2N4O3 and a molecular weight of 534.21 g/mol. Its IUPAC name is [2-(5-bromo-1H-indol-3-yl)-2-[(5-bromo-1-methylindole-3-carbonyl)amino]ethyl] carbamate.

Molecular Properties

Compound Name[2-(5-bromo-1H-indol-3-yl)-2-[(5-bromo-1-methylindole-3-carbonyl)amino]ethyl] carbamate
PubChem CID71223615
Molecular FormulaC21H18Br2N4O3
Molecular Weight534.21 g/mol
Exact Mass531.97
IUPAC Name[2-(5-bromo-1H-indol-3-yl)-2-[(5-bromo-1-methylindole-3-carbonyl)amino]ethyl] carbamate
SMILESCn1cc(C(=O)NC(COC(N)=O)c2c[nH]c3ccc(Br)cc23)c2cc(Br)ccc21
InChIInChI=1S/C21H18Br2N4O3/c1-27-9-16(14-7-12(23)3-5-19(14)27)20(28)26-18(10-30-21(24)29)15-8-25-17-4-2-11(22)6-13(15)17/h2-9,18,25H,10H2,1H3,(H2,24,29)(H,26,28)
InChIKeyLDAVFAGBNJGKAN-UHFFFAOYSA-N
XLogP4.75
TPSA102.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.21
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(5-bromo-1H-indol-3-yl)-2-[(5-bromo-1-methylindole-3-carbonyl)amino]ethyl] carbamate?
The IUPAC name of [2-(5-bromo-1H-indol-3-yl)-2-[(5-bromo-1-methylindole-3-carbonyl)amino]ethyl] carbamate (CID 71223615) is [2-(5-bromo-1H-indol-3-yl)-2-[(5-bromo-1-methylindole-3-carbonyl)amino]ethyl] carbamate.
What is the SMILES notation for [2-(5-bromo-1H-indol-3-yl)-2-[(5-bromo-1-methylindole-3-carbonyl)amino]ethyl] carbamate?
The canonical SMILES for [2-(5-bromo-1H-indol-3-yl)-2-[(5-bromo-1-methylindole-3-carbonyl)amino]ethyl] carbamate is Cn1cc(C(=O)NC(COC(N)=O)c2c[nH]c3ccc(Br)cc23)c2cc(Br)ccc21.
What is the InChIKey of [2-(5-bromo-1H-indol-3-yl)-2-[(5-bromo-1-methylindole-3-carbonyl)amino]ethyl] carbamate?
The InChIKey is LDAVFAGBNJGKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2N4O3/c1-27-9-16(14-7-12(23)3-5-19(14)27)20(28)26-18(10-30-21(24)29)15-8-25-17-4-2-11(22)6-13(15)17/h2-9,18,25H,10H2,1H3,(H2,24,29)(H,26,28).
What are the key properties of [2-(5-bromo-1H-indol-3-yl)-2-[(5-bromo-1-methylindole-3-carbonyl)amino]ethyl] carbamate?
[2-(5-bromo-1H-indol-3-yl)-2-[(5-bromo-1-methylindole-3-carbonyl)amino]ethyl] carbamate has a molecular weight of 534.21 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromo-1H-indol-3-yl)-2-[(5-bromo-1-methylindole-3-carbonyl)amino]ethyl] carbamate is sourced from PubChem (CID 71223615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).