3-[bis(5-bromo-1H-indol-3-yl)methyl]-4-methyl-1H-quinolin-2-one

C27H19Br2N3O — CID 154709541

IUPAC3-[bis(5-bromo-1H-indol-3-yl)methyl]-4-methyl-1H-quinolin-2-one
SMILESCc1c(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)c(=O)[nH]c2ccccc12
InChIInChI=1S/C27H19Br2N3O/c1-14-17-4-2-3-5-24(17)32-27(33)25(14)26(20-12-30-22-8-6-15(28)10-18(20)22)21-13-31-23-9-7-16(29)11-19(21)23/h2-13,26,30-31H,1H3,(H,32,33)
InChIKeyVGEGHWDHCDEZDJ-UHFFFAOYSA-N
MW561.28 g/mol
LogP7.50
Rot. Bonds3

About 3-[bis(5-bromo-1H-indol-3-yl)methyl]-4-methyl-1H-quinolin-2-one

3-[bis(5-bromo-1H-indol-3-yl)methyl]-4-methyl-1H-quinolin-2-one (PubChem CID 154709541) has the molecular formula C27H19Br2N3O and a molecular weight of 561.28 g/mol. Its IUPAC name is 3-[bis(5-bromo-1H-indol-3-yl)methyl]-4-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[bis(5-bromo-1H-indol-3-yl)methyl]-4-methyl-1H-quinolin-2-one
PubChem CID154709541
Molecular FormulaC27H19Br2N3O
Molecular Weight561.28 g/mol
Exact Mass558.99
IUPAC Name3-[bis(5-bromo-1H-indol-3-yl)methyl]-4-methyl-1H-quinolin-2-one
SMILESCc1c(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)c(=O)[nH]c2ccccc12
InChIInChI=1S/C27H19Br2N3O/c1-14-17-4-2-3-5-24(17)32-27(33)25(14)26(20-12-30-22-8-6-15(28)10-18(20)22)21-13-31-23-9-7-16(29)11-19(21)23/h2-13,26,30-31H,1H3,(H,32,33)
InChIKeyVGEGHWDHCDEZDJ-UHFFFAOYSA-N
XLogP7.50
TPSA64.44 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.28
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(5-bromo-1H-indol-3-yl)methyl]-4-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[bis(5-bromo-1H-indol-3-yl)methyl]-4-methyl-1H-quinolin-2-one (CID 154709541) is 3-[bis(5-bromo-1H-indol-3-yl)methyl]-4-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[bis(5-bromo-1H-indol-3-yl)methyl]-4-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[bis(5-bromo-1H-indol-3-yl)methyl]-4-methyl-1H-quinolin-2-one is Cc1c(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)c(=O)[nH]c2ccccc12.
What is the InChIKey of 3-[bis(5-bromo-1H-indol-3-yl)methyl]-4-methyl-1H-quinolin-2-one?
The InChIKey is VGEGHWDHCDEZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Br2N3O/c1-14-17-4-2-3-5-24(17)32-27(33)25(14)26(20-12-30-22-8-6-15(28)10-18(20)22)21-13-31-23-9-7-16(29)11-19(21)23/h2-13,26,30-31H,1H3,(H,32,33).
What are the key properties of 3-[bis(5-bromo-1H-indol-3-yl)methyl]-4-methyl-1H-quinolin-2-one?
3-[bis(5-bromo-1H-indol-3-yl)methyl]-4-methyl-1H-quinolin-2-one has a molecular weight of 561.28 g/mol, XLogP of 7.50, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(5-bromo-1H-indol-3-yl)methyl]-4-methyl-1H-quinolin-2-one is sourced from PubChem (CID 154709541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).