(3S)-3-amino-1-benzyl-6-bromo-3-[(2S)-2-fluoro-1-oxo-3,4-dihydronaphthalen-2-yl]indol-2-one

C25H20BrFN2O2 — CID 132554327

IUPAC(3S)-3-amino-1-benzyl-6-bromo-3-[(2S)-2-fluoro-1-oxo-3,4-dihydronaphthalen-2-yl]indol-2-one
SMILESN[C@]1([C@@]2(F)CCc3ccccc3C2=O)C(=O)N(Cc2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C25H20BrFN2O2/c26-18-10-11-20-21(14-18)29(15-16-6-2-1-3-7-16)23(31)25(20,28)24(27)13-12-17-8-4-5-9-19(17)22(24)30/h1-11,14H,12-13,15,28H2/t24-,25+/m1/s1
InChIKeyGMMBSODLCJLYMZ-RPBOFIJWSA-N
MW479.35 g/mol
LogP4.69
Rot. Bonds3

About (3S)-3-amino-1-benzyl-6-bromo-3-[(2S)-2-fluoro-1-oxo-3,4-dihydronaphthalen-2-yl]indol-2-one

(3S)-3-amino-1-benzyl-6-bromo-3-[(2S)-2-fluoro-1-oxo-3,4-dihydronaphthalen-2-yl]indol-2-one (PubChem CID 132554327) has the molecular formula C25H20BrFN2O2 and a molecular weight of 479.35 g/mol. Its IUPAC name is (3S)-3-amino-1-benzyl-6-bromo-3-[(2S)-2-fluoro-1-oxo-3,4-dihydronaphthalen-2-yl]indol-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-benzyl-6-bromo-3-[(2S)-2-fluoro-1-oxo-3,4-dihydronaphthalen-2-yl]indol-2-one
PubChem CID132554327
Molecular FormulaC25H20BrFN2O2
Molecular Weight479.35 g/mol
Exact Mass478.07
IUPAC Name(3S)-3-amino-1-benzyl-6-bromo-3-[(2S)-2-fluoro-1-oxo-3,4-dihydronaphthalen-2-yl]indol-2-one
SMILESN[C@]1([C@@]2(F)CCc3ccccc3C2=O)C(=O)N(Cc2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C25H20BrFN2O2/c26-18-10-11-20-21(14-18)29(15-16-6-2-1-3-7-16)23(31)25(20,28)24(27)13-12-17-8-4-5-9-19(17)22(24)30/h1-11,14H,12-13,15,28H2/t24-,25+/m1/s1
InChIKeyGMMBSODLCJLYMZ-RPBOFIJWSA-N
XLogP4.69
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.35
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

acs.jmedchem.1c00409_ST.34
CID 162533603
5'-bromo-2-methyl-spiro[1H-benzo[f]isoindole-3,3'-indoline]-2',4,9-trione
CID 57393190
1'-benzyl-2-methyl-spiro[1H-benzo[f]isoindole-3,3'-indoline]-2',4,9-trione
CID 57398437
4'-(4-bromophenyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 171343417
4'-(4-bromophenyl)-3'-(4-fluorobenzoyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 171343450
3'-(4-bromobenzoyl)-1'-(4-fluorobenzoyl)spiro[1H-indole-3,2'-3,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 5035058
1-(4-Bromo-benzyl)-3-(2-oxo-2-phenylethyl)-oxindole
CID 51035323
(3E)-1-benzyl-6-bromo-3-phenacylideneindol-2-one
CID 53253844
1-Benzyl-3-(4-bromoanilino)-3-(2-oxocyclohexyl)indol-2-one
CID 102334279
(3R,4R)-1'-benzyl-7-bromo-3-phenylspiro[2,3-dihydronaphthalene-4,3'-indole]-1,2'-dione
CID 134962068
1-benzyl-6-bromo-3-(4-bromoanilino)-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one
CID 135027143
CID 139218137
CID 139218137

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-benzyl-6-bromo-3-[(2S)-2-fluoro-1-oxo-3,4-dihydronaphthalen-2-yl]indol-2-one?
The IUPAC name of (3S)-3-amino-1-benzyl-6-bromo-3-[(2S)-2-fluoro-1-oxo-3,4-dihydronaphthalen-2-yl]indol-2-one (CID 132554327) is (3S)-3-amino-1-benzyl-6-bromo-3-[(2S)-2-fluoro-1-oxo-3,4-dihydronaphthalen-2-yl]indol-2-one.
What is the SMILES notation for (3S)-3-amino-1-benzyl-6-bromo-3-[(2S)-2-fluoro-1-oxo-3,4-dihydronaphthalen-2-yl]indol-2-one?
The canonical SMILES for (3S)-3-amino-1-benzyl-6-bromo-3-[(2S)-2-fluoro-1-oxo-3,4-dihydronaphthalen-2-yl]indol-2-one is N[C@]1([C@@]2(F)CCc3ccccc3C2=O)C(=O)N(Cc2ccccc2)c2cc(Br)ccc21.
What is the InChIKey of (3S)-3-amino-1-benzyl-6-bromo-3-[(2S)-2-fluoro-1-oxo-3,4-dihydronaphthalen-2-yl]indol-2-one?
The InChIKey is GMMBSODLCJLYMZ-RPBOFIJWSA-N. The full InChI is InChI=1S/C25H20BrFN2O2/c26-18-10-11-20-21(14-18)29(15-16-6-2-1-3-7-16)23(31)25(20,28)24(27)13-12-17-8-4-5-9-19(17)22(24)30/h1-11,14H,12-13,15,28H2/t24-,25+/m1/s1.
What are the key properties of (3S)-3-amino-1-benzyl-6-bromo-3-[(2S)-2-fluoro-1-oxo-3,4-dihydronaphthalen-2-yl]indol-2-one?
(3S)-3-amino-1-benzyl-6-bromo-3-[(2S)-2-fluoro-1-oxo-3,4-dihydronaphthalen-2-yl]indol-2-one has a molecular weight of 479.35 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-benzyl-6-bromo-3-[(2S)-2-fluoro-1-oxo-3,4-dihydronaphthalen-2-yl]indol-2-one is sourced from PubChem (CID 132554327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).