1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethylindol-2-one

C16H15BrN2O — CID 104809384

IUPAC1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethylindol-2-one
SMILESCC1(C)C(=O)N(Cc2cncc(Br)c2)c2ccccc21
InChIInChI=1S/C16H15BrN2O/c1-16(2)13-5-3-4-6-14(13)19(15(16)20)10-11-7-12(17)9-18-8-11/h3-9H,10H2,1-2H3
InChIKeySIQIYXQRLVMTSK-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.67
Rot. Bonds2

About 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethylindol-2-one

1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethylindol-2-one (PubChem CID 104809384) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethylindol-2-one.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethylindol-2-one
PubChem CID104809384
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethylindol-2-one
SMILESCC1(C)C(=O)N(Cc2cncc(Br)c2)c2ccccc21
InChIInChI=1S/C16H15BrN2O/c1-16(2)13-5-3-4-6-14(13)19(15(16)20)10-11-7-12(17)9-18-8-11/h3-9H,10H2,1-2H3
InChIKeySIQIYXQRLVMTSK-UHFFFAOYSA-N
XLogP3.67
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethylindol-2-one?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethylindol-2-one (CID 104809384) is 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethylindol-2-one.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethylindol-2-one?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethylindol-2-one is CC1(C)C(=O)N(Cc2cncc(Br)c2)c2ccccc21.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethylindol-2-one?
The InChIKey is SIQIYXQRLVMTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-16(2)13-5-3-4-6-14(13)19(15(16)20)10-11-7-12(17)9-18-8-11/h3-9H,10H2,1-2H3.
What are the key properties of 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethylindol-2-one?
1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethylindol-2-one has a molecular weight of 331.21 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethylindol-2-one is sourced from PubChem (CID 104809384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).