4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one

C15H15BrN2O — CID 153317603

IUPAC4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one
SMILESCC1(C)C(=O)N(c2cccnc2)C2C=CC=C(Br)C21
InChIInChI=1S/C15H15BrN2O/c1-15(2)13-11(16)6-3-7-12(13)18(14(15)19)10-5-4-8-17-9-10/h3-9,12-13H,1-2H3
InChIKeyCNRLLAHFUXTLKQ-UHFFFAOYSA-N
MW319.20 g/mol
LogP3.29
Rot. Bonds1

About 4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one

4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one (PubChem CID 153317603) has the molecular formula C15H15BrN2O and a molecular weight of 319.20 g/mol. Its IUPAC name is 4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one.

Molecular Properties

Compound Name4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one
PubChem CID153317603
Molecular FormulaC15H15BrN2O
Molecular Weight319.20 g/mol
Exact Mass318.04
IUPAC Name4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one
SMILESCC1(C)C(=O)N(c2cccnc2)C2C=CC=C(Br)C21
InChIInChI=1S/C15H15BrN2O/c1-15(2)13-11(16)6-3-7-12(13)18(14(15)19)10-5-4-8-17-9-10/h3-9,12-13H,1-2H3
InChIKeyCNRLLAHFUXTLKQ-UHFFFAOYSA-N
XLogP3.29
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(4R)-4-hydroxy-4,5,5-trimethyl-3-pyridin-3-yl-1,3-oxazolidin-2-one
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(2R,6S,8R,12S)-4,10-dipyridin-3-yl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one?
The IUPAC name of 4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one (CID 153317603) is 4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one.
What is the SMILES notation for 4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one?
The canonical SMILES for 4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one is CC1(C)C(=O)N(c2cccnc2)C2C=CC=C(Br)C21.
What is the InChIKey of 4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one?
The InChIKey is CNRLLAHFUXTLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O/c1-15(2)13-11(16)6-3-7-12(13)18(14(15)19)10-5-4-8-17-9-10/h3-9,12-13H,1-2H3.
What are the key properties of 4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one?
4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one has a molecular weight of 319.20 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one is sourced from PubChem (CID 153317603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).