5-bromo-4-methyl-3-[2-(naphthalen-2-ylmethyl)-1H-inden-1-yl]-1,3-dihydroindol-2-one

C29H22BrNO — CID 70010057

IUPAC5-bromo-4-methyl-3-[2-(naphthalen-2-ylmethyl)-1H-inden-1-yl]-1,3-dihydroindol-2-one
SMILESCc1c(Br)ccc2c1C(C1C(Cc3ccc4ccccc4c3)=Cc3ccccc31)C(=O)N2
InChIInChI=1S/C29H22BrNO/c1-17-24(30)12-13-25-26(17)28(29(32)31-25)27-22(16-21-8-4-5-9-23(21)27)15-18-10-11-19-6-2-3-7-20(19)14-18/h2-14,16,27-28H,15H2,1H3,(H,31,32)
InChIKeyGZKRHKYFUCVOJU-UHFFFAOYSA-N
MW480.41 g/mol
LogP7.37
Rot. Bonds3

About 5-bromo-4-methyl-3-[2-(naphthalen-2-ylmethyl)-1H-inden-1-yl]-1,3-dihydroindol-2-one

5-bromo-4-methyl-3-[2-(naphthalen-2-ylmethyl)-1H-inden-1-yl]-1,3-dihydroindol-2-one (PubChem CID 70010057) has the molecular formula C29H22BrNO and a molecular weight of 480.41 g/mol. Its IUPAC name is 5-bromo-4-methyl-3-[2-(naphthalen-2-ylmethyl)-1H-inden-1-yl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-4-methyl-3-[2-(naphthalen-2-ylmethyl)-1H-inden-1-yl]-1,3-dihydroindol-2-one
PubChem CID70010057
Molecular FormulaC29H22BrNO
Molecular Weight480.41 g/mol
Exact Mass479.09
IUPAC Name5-bromo-4-methyl-3-[2-(naphthalen-2-ylmethyl)-1H-inden-1-yl]-1,3-dihydroindol-2-one
SMILESCc1c(Br)ccc2c1C(C1C(Cc3ccc4ccccc4c3)=Cc3ccccc31)C(=O)N2
InChIInChI=1S/C29H22BrNO/c1-17-24(30)12-13-25-26(17)28(29(32)31-25)27-22(16-21-8-4-5-9-23(21)27)15-18-10-11-19-6-2-3-7-20(19)14-18/h2-14,16,27-28H,15H2,1H3,(H,31,32)
InChIKeyGZKRHKYFUCVOJU-UHFFFAOYSA-N
XLogP7.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.41
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-3-[2-(naphthalen-2-ylmethyl)-1H-inden-1-yl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-4-methyl-3-[2-(naphthalen-2-ylmethyl)-1H-inden-1-yl]-1,3-dihydroindol-2-one (CID 70010057) is 5-bromo-4-methyl-3-[2-(naphthalen-2-ylmethyl)-1H-inden-1-yl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-4-methyl-3-[2-(naphthalen-2-ylmethyl)-1H-inden-1-yl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-4-methyl-3-[2-(naphthalen-2-ylmethyl)-1H-inden-1-yl]-1,3-dihydroindol-2-one is Cc1c(Br)ccc2c1C(C1C(Cc3ccc4ccccc4c3)=Cc3ccccc31)C(=O)N2.
What is the InChIKey of 5-bromo-4-methyl-3-[2-(naphthalen-2-ylmethyl)-1H-inden-1-yl]-1,3-dihydroindol-2-one?
The InChIKey is GZKRHKYFUCVOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrNO/c1-17-24(30)12-13-25-26(17)28(29(32)31-25)27-22(16-21-8-4-5-9-23(21)27)15-18-10-11-19-6-2-3-7-20(19)14-18/h2-14,16,27-28H,15H2,1H3,(H,31,32).
What are the key properties of 5-bromo-4-methyl-3-[2-(naphthalen-2-ylmethyl)-1H-inden-1-yl]-1,3-dihydroindol-2-one?
5-bromo-4-methyl-3-[2-(naphthalen-2-ylmethyl)-1H-inden-1-yl]-1,3-dihydroindol-2-one has a molecular weight of 480.41 g/mol, XLogP of 7.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-3-[2-(naphthalen-2-ylmethyl)-1H-inden-1-yl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 70010057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).