5-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1,3-dihydroindol-2-one

C15H15BrN2O — CID 174456109

IUPAC5-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1,3-dihydroindol-2-one
SMILESCc1cc(C)c(CC2C(=O)Nc3ccc(Br)cc32)[nH]1
InChIInChI=1S/C15H15BrN2O/c1-8-5-9(2)17-14(8)7-12-11-6-10(16)3-4-13(11)18-15(12)19/h3-6,12,17H,7H2,1-2H3,(H,18,19)
InChIKeyUSUHBXMQOILNOR-UHFFFAOYSA-N
MW319.20 g/mol
LogP3.67
Rot. Bonds2

About 5-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1,3-dihydroindol-2-one

5-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1,3-dihydroindol-2-one (PubChem CID 174456109) has the molecular formula C15H15BrN2O and a molecular weight of 319.20 g/mol. Its IUPAC name is 5-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1,3-dihydroindol-2-one
PubChem CID174456109
Molecular FormulaC15H15BrN2O
Molecular Weight319.20 g/mol
Exact Mass318.04
IUPAC Name5-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1,3-dihydroindol-2-one
SMILESCc1cc(C)c(CC2C(=O)Nc3ccc(Br)cc32)[nH]1
InChIInChI=1S/C15H15BrN2O/c1-8-5-9(2)17-14(8)7-12-11-6-10(16)3-4-13(11)18-15(12)19/h3-6,12,17H,7H2,1-2H3,(H,18,19)
InChIKeyUSUHBXMQOILNOR-UHFFFAOYSA-N
XLogP3.67
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-5-bromo-3-[(2-fluorophenyl)methyl]-1,3-dihydroindol-2-one
CID 7379394
5-bromo-3-(thiophen-3-ylmethyl)-1,3-dihydroindol-2-one
CID 23612659
5-bromo-3-nonyl-1,3-dihydroindol-2-one
CID 106987050
5-bromo-3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 43912764
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CID 43912281
(3S)-5-bromo-3-[(2-butoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 40784158
(3S)-3-[(2,5-dimethylphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
CID 26367241
5-bromo-3-[(4-methylphenyl)methylamino]-1,3-dihydroindol-2-one
CID 43196080
5-bromo-3-(cyclohexylmethylamino)-1,3-dihydroindol-2-one
CID 43371475
(3S)-5-bromo-3-hydroxy-1,3-dihydroindol-2-one
CID 714172
5-bromo-3-(butan-2-ylamino)-1,3-dihydroindol-2-one
CID 43190207
2-[(5-bromo-2-oxo-1,3-dihydroindol-3-yl)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
CID 68561928

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1,3-dihydroindol-2-one (CID 174456109) is 5-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1,3-dihydroindol-2-one is Cc1cc(C)c(CC2C(=O)Nc3ccc(Br)cc32)[nH]1.
What is the InChIKey of 5-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1,3-dihydroindol-2-one?
The InChIKey is USUHBXMQOILNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O/c1-8-5-9(2)17-14(8)7-12-11-6-10(16)3-4-13(11)18-15(12)19/h3-6,12,17H,7H2,1-2H3,(H,18,19).
What are the key properties of 5-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1,3-dihydroindol-2-one?
5-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1,3-dihydroindol-2-one has a molecular weight of 319.20 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 174456109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).