1-benzyl-3-[bis(1H-indol-3-yl)methyl]-6-bromo-4-methylquinolin-2-one

C34H26BrN3O — CID 154709542

IUPAC1-benzyl-3-[bis(1H-indol-3-yl)methyl]-6-bromo-4-methylquinolin-2-one
SMILESCc1c(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c(=O)n(Cc2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C34H26BrN3O/c1-21-26-17-23(35)15-16-31(26)38(20-22-9-3-2-4-10-22)34(39)32(21)33(27-18-36-29-13-7-5-11-24(27)29)28-19-37-30-14-8-6-12-25(28)30/h2-19,33,36-37H,20H2,1H3
InChIKeyITXLFZAXHPNXAD-UHFFFAOYSA-N
MW572.51 g/mol
LogP8.26
Rot. Bonds5

About 1-benzyl-3-[bis(1H-indol-3-yl)methyl]-6-bromo-4-methylquinolin-2-one

1-benzyl-3-[bis(1H-indol-3-yl)methyl]-6-bromo-4-methylquinolin-2-one (PubChem CID 154709542) has the molecular formula C34H26BrN3O and a molecular weight of 572.51 g/mol. Its IUPAC name is 1-benzyl-3-[bis(1H-indol-3-yl)methyl]-6-bromo-4-methylquinolin-2-one.

Molecular Properties

Compound Name1-benzyl-3-[bis(1H-indol-3-yl)methyl]-6-bromo-4-methylquinolin-2-one
PubChem CID154709542
Molecular FormulaC34H26BrN3O
Molecular Weight572.51 g/mol
Exact Mass571.13
IUPAC Name1-benzyl-3-[bis(1H-indol-3-yl)methyl]-6-bromo-4-methylquinolin-2-one
SMILESCc1c(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c(=O)n(Cc2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C34H26BrN3O/c1-21-26-17-23(35)15-16-31(26)38(20-22-9-3-2-4-10-22)34(39)32(21)33(27-18-36-29-13-7-5-11-24(27)29)28-19-37-30-14-8-6-12-25(28)30/h2-19,33,36-37H,20H2,1H3
InChIKeyITXLFZAXHPNXAD-UHFFFAOYSA-N
XLogP8.26
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.51
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[bis(1H-indol-3-yl)methyl]-6-bromo-4-methylquinolin-2-one?
The IUPAC name of 1-benzyl-3-[bis(1H-indol-3-yl)methyl]-6-bromo-4-methylquinolin-2-one (CID 154709542) is 1-benzyl-3-[bis(1H-indol-3-yl)methyl]-6-bromo-4-methylquinolin-2-one.
What is the SMILES notation for 1-benzyl-3-[bis(1H-indol-3-yl)methyl]-6-bromo-4-methylquinolin-2-one?
The canonical SMILES for 1-benzyl-3-[bis(1H-indol-3-yl)methyl]-6-bromo-4-methylquinolin-2-one is Cc1c(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c(=O)n(Cc2ccccc2)c2ccc(Br)cc12.
What is the InChIKey of 1-benzyl-3-[bis(1H-indol-3-yl)methyl]-6-bromo-4-methylquinolin-2-one?
The InChIKey is ITXLFZAXHPNXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26BrN3O/c1-21-26-17-23(35)15-16-31(26)38(20-22-9-3-2-4-10-22)34(39)32(21)33(27-18-36-29-13-7-5-11-24(27)29)28-19-37-30-14-8-6-12-25(28)30/h2-19,33,36-37H,20H2,1H3.
What are the key properties of 1-benzyl-3-[bis(1H-indol-3-yl)methyl]-6-bromo-4-methylquinolin-2-one?
1-benzyl-3-[bis(1H-indol-3-yl)methyl]-6-bromo-4-methylquinolin-2-one has a molecular weight of 572.51 g/mol, XLogP of 8.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[bis(1H-indol-3-yl)methyl]-6-bromo-4-methylquinolin-2-one is sourced from PubChem (CID 154709542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).