(3S)-5-[2-[5-(2-bromophenyl)tetrazol-2-yl]acetyl]-3-methyl-1,3-dihydroindol-2-one

C18H14BrN5O2 — CID 9333082

IUPAC(3S)-5-[2-[5-(2-bromophenyl)tetrazol-2-yl]acetyl]-3-methyl-1,3-dihydroindol-2-one
SMILESC[C@@H]1C(=O)Nc2ccc(C(=O)Cn3nnc(-c4ccccc4Br)n3)cc21
InChIInChI=1S/C18H14BrN5O2/c1-10-13-8-11(6-7-15(13)20-18(10)26)16(25)9-24-22-17(21-23-24)12-4-2-3-5-14(12)19/h2-8,10H,9H2,1H3,(H,20,26)/t10-/m0/s1
InChIKeyATSONHSUWXQLHW-JTQLQIEISA-N
MW412.25 g/mol
LogP3.04
Rot. Bonds4

About (3S)-5-[2-[5-(2-bromophenyl)tetrazol-2-yl]acetyl]-3-methyl-1,3-dihydroindol-2-one

(3S)-5-[2-[5-(2-bromophenyl)tetrazol-2-yl]acetyl]-3-methyl-1,3-dihydroindol-2-one (PubChem CID 9333082) has the molecular formula C18H14BrN5O2 and a molecular weight of 412.25 g/mol. Its IUPAC name is (3S)-5-[2-[5-(2-bromophenyl)tetrazol-2-yl]acetyl]-3-methyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name(3S)-5-[2-[5-(2-bromophenyl)tetrazol-2-yl]acetyl]-3-methyl-1,3-dihydroindol-2-one
PubChem CID9333082
Molecular FormulaC18H14BrN5O2
Molecular Weight412.25 g/mol
Exact Mass411.03
IUPAC Name(3S)-5-[2-[5-(2-bromophenyl)tetrazol-2-yl]acetyl]-3-methyl-1,3-dihydroindol-2-one
SMILESC[C@@H]1C(=O)Nc2ccc(C(=O)Cn3nnc(-c4ccccc4Br)n3)cc21
InChIInChI=1S/C18H14BrN5O2/c1-10-13-8-11(6-7-15(13)20-18(10)26)16(25)9-24-22-17(21-23-24)12-4-2-3-5-14(12)19/h2-8,10H,9H2,1H3,(H,20,26)/t10-/m0/s1
InChIKeyATSONHSUWXQLHW-JTQLQIEISA-N
XLogP3.04
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.25
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
CID 8678039
2-[5-(2-bromophenyl)tetrazol-2-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 17437820
(3S)-5-(2-chloroacetyl)-3-methyl-1,3-dihydroindol-2-one
CID 7129467
2-[5-(2-bromophenyl)tetrazol-2-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 8794568
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 9405935
N-benzyl-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-ethylacetamide
CID 8794570
5-[2-[5-(4-bromophenyl)tetrazol-2-yl]acetyl]-1,3-dihydroindol-2-one
CID 9485245
(3S)-5-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]-3-methyl-1,3-dihydroindol-2-one
CID 9492249
2-[5-(2-bromophenyl)tetrazol-2-yl]-N-(cyclohexen-1-yl)-N-ethylacetamide
CID 8537300
2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11920988
(5R)-3-[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl]-5-phenyl-5-propylimidazolidine-2,4-dione
CID 8572554
5-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-1,3-dihydroindol-2-one
CID 9484477

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[2-[5-(2-bromophenyl)tetrazol-2-yl]acetyl]-3-methyl-1,3-dihydroindol-2-one?
The IUPAC name of (3S)-5-[2-[5-(2-bromophenyl)tetrazol-2-yl]acetyl]-3-methyl-1,3-dihydroindol-2-one (CID 9333082) is (3S)-5-[2-[5-(2-bromophenyl)tetrazol-2-yl]acetyl]-3-methyl-1,3-dihydroindol-2-one.
What is the SMILES notation for (3S)-5-[2-[5-(2-bromophenyl)tetrazol-2-yl]acetyl]-3-methyl-1,3-dihydroindol-2-one?
The canonical SMILES for (3S)-5-[2-[5-(2-bromophenyl)tetrazol-2-yl]acetyl]-3-methyl-1,3-dihydroindol-2-one is C[C@@H]1C(=O)Nc2ccc(C(=O)Cn3nnc(-c4ccccc4Br)n3)cc21.
What is the InChIKey of (3S)-5-[2-[5-(2-bromophenyl)tetrazol-2-yl]acetyl]-3-methyl-1,3-dihydroindol-2-one?
The InChIKey is ATSONHSUWXQLHW-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14BrN5O2/c1-10-13-8-11(6-7-15(13)20-18(10)26)16(25)9-24-22-17(21-23-24)12-4-2-3-5-14(12)19/h2-8,10H,9H2,1H3,(H,20,26)/t10-/m0/s1.
What are the key properties of (3S)-5-[2-[5-(2-bromophenyl)tetrazol-2-yl]acetyl]-3-methyl-1,3-dihydroindol-2-one?
(3S)-5-[2-[5-(2-bromophenyl)tetrazol-2-yl]acetyl]-3-methyl-1,3-dihydroindol-2-one has a molecular weight of 412.25 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[2-[5-(2-bromophenyl)tetrazol-2-yl]acetyl]-3-methyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 9333082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).