5-bromo-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]indole-3-carbonitrile

C20H16BrN3O — CID 41168614

IUPAC5-bromo-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]indole-3-carbonitrile
SMILESC[C@@H]1Cc2ccccc2N1C(=O)Cn1cc(C#N)c2cc(Br)ccc21
InChIInChI=1S/C20H16BrN3O/c1-13-8-14-4-2-3-5-18(14)24(13)20(25)12-23-11-15(10-22)17-9-16(21)6-7-19(17)23/h2-7,9,11,13H,8,12H2,1H3/t13-/m1/s1
InChIKeyTWDUEYRTKNHHMQ-CYBMUJFWSA-N
MW394.27 g/mol
LogP4.25
Rot. Bonds2

About 5-bromo-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]indole-3-carbonitrile

5-bromo-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]indole-3-carbonitrile (PubChem CID 41168614) has the molecular formula C20H16BrN3O and a molecular weight of 394.27 g/mol. Its IUPAC name is 5-bromo-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]indole-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]indole-3-carbonitrile
PubChem CID41168614
Molecular FormulaC20H16BrN3O
Molecular Weight394.27 g/mol
Exact Mass393.05
IUPAC Name5-bromo-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]indole-3-carbonitrile
SMILESC[C@@H]1Cc2ccccc2N1C(=O)Cn1cc(C#N)c2cc(Br)ccc21
InChIInChI=1S/C20H16BrN3O/c1-13-8-14-4-2-3-5-18(14)24(13)20(25)12-23-11-15(10-22)17-9-16(21)6-7-19(17)23/h2-7,9,11,13H,8,12H2,1H3/t13-/m1/s1
InChIKeyTWDUEYRTKNHHMQ-CYBMUJFWSA-N
XLogP4.25
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzonitrile
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1,2-bis(2-methyl-2,3-dihydroindol-1-yl)ethanone
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CID 99700783
1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]indole-3-carbonitrile
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1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]benzimidazol-2-one
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CID 42905957
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[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]indole-3-carbonitrile?
The IUPAC name of 5-bromo-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]indole-3-carbonitrile (CID 41168614) is 5-bromo-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]indole-3-carbonitrile.
What is the SMILES notation for 5-bromo-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]indole-3-carbonitrile?
The canonical SMILES for 5-bromo-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]indole-3-carbonitrile is C[C@@H]1Cc2ccccc2N1C(=O)Cn1cc(C#N)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]indole-3-carbonitrile?
The InChIKey is TWDUEYRTKNHHMQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H16BrN3O/c1-13-8-14-4-2-3-5-18(14)24(13)20(25)12-23-11-15(10-22)17-9-16(21)6-7-19(17)23/h2-7,9,11,13H,8,12H2,1H3/t13-/m1/s1.
What are the key properties of 5-bromo-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]indole-3-carbonitrile?
5-bromo-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]indole-3-carbonitrile has a molecular weight of 394.27 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]indole-3-carbonitrile is sourced from PubChem (CID 41168614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).