methyl 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetate

C20H15Br2N3O3 — CID 71223605

IUPACmethyl 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetate
SMILESCOC(=O)C(NC(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C20H15Br2N3O3/c1-28-20(27)18(14-8-23-16-4-2-10(21)6-12(14)16)25-19(26)15-9-24-17-5-3-11(22)7-13(15)17/h2-9,18,23-24H,1H3,(H,25,26)
InChIKeySILQPWKWFMOPCI-UHFFFAOYSA-N
MW505.17 g/mol
LogP4.82
Rot. Bonds4

About methyl 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetate

methyl 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetate (PubChem CID 71223605) has the molecular formula C20H15Br2N3O3 and a molecular weight of 505.17 g/mol. Its IUPAC name is methyl 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetate
PubChem CID71223605
Molecular FormulaC20H15Br2N3O3
Molecular Weight505.17 g/mol
Exact Mass502.95
IUPAC Namemethyl 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetate
SMILESCOC(=O)C(NC(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C20H15Br2N3O3/c1-28-20(27)18(14-8-23-16-4-2-10(21)6-12(14)16)25-19(26)15-9-24-17-5-3-11(22)7-13(15)17/h2-9,18,23-24H,1H3,(H,25,26)
InChIKeySILQPWKWFMOPCI-UHFFFAOYSA-N
XLogP4.82
TPSA86.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.17
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetate?
The IUPAC name of methyl 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetate (CID 71223605) is methyl 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetate.
What is the SMILES notation for methyl 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetate?
The canonical SMILES for methyl 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetate is COC(=O)C(NC(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of methyl 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetate?
The InChIKey is SILQPWKWFMOPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Br2N3O3/c1-28-20(27)18(14-8-23-16-4-2-10(21)6-12(14)16)25-19(26)15-9-24-17-5-3-11(22)7-13(15)17/h2-9,18,23-24H,1H3,(H,25,26).
What are the key properties of methyl 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetate?
methyl 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetate has a molecular weight of 505.17 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetate is sourced from PubChem (CID 71223605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).