ethyl (3R,4S)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate

C25H21BrN2O4 — CID 11260415

IUPACethyl (3R,4S)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2cccc(Br)c2)N(c2ccccc2)OC12C(=O)Nc1ccccc12
InChIInChI=1S/C25H21BrN2O4/c1-2-31-23(29)21-22(16-9-8-10-17(26)15-16)28(18-11-4-3-5-12-18)32-25(21)19-13-6-7-14-20(19)27-24(25)30/h3-15,21-22H,2H2,1H3,(H,27,30)/t21-,22+,25?/m1/s1
InChIKeyRLDZGDHCAJKYAC-RTIVMORXSA-N
MW493.36 g/mol
LogP4.97
Rot. Bonds4

About ethyl (3R,4S)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate

ethyl (3R,4S)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate (PubChem CID 11260415) has the molecular formula C25H21BrN2O4 and a molecular weight of 493.36 g/mol. Its IUPAC name is ethyl (3R,4S)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate
PubChem CID11260415
Molecular FormulaC25H21BrN2O4
Molecular Weight493.36 g/mol
Exact Mass492.07
IUPAC Nameethyl (3R,4S)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2cccc(Br)c2)N(c2ccccc2)OC12C(=O)Nc1ccccc12
InChIInChI=1S/C25H21BrN2O4/c1-2-31-23(29)21-22(16-9-8-10-17(26)15-16)28(18-11-4-3-5-12-18)32-25(21)19-13-6-7-14-20(19)27-24(25)30/h3-15,21-22H,2H2,1H3,(H,27,30)/t21-,22+,25?/m1/s1
InChIKeyRLDZGDHCAJKYAC-RTIVMORXSA-N
XLogP4.97
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R,4S)-3-(4-methylphenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate
CID 11258902
ethyl (3R,5R)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate
CID 11352377
ethyl 3-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate
CID 90667837
ethyl (3R,5R)-3-(3-methylphenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate
CID 11327821
diethyl (1'S,2'S)-5-bromo-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate
CID 122193082
ethyl (1'S,3'S)-3'-benzoyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
CID 122194579
ethyl 5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate
CID 23270968
ethyl (1'R,3R,3'R)-2-oxo-3'-pyridin-3-ylspiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
CID 102153182
ethyl 3-benzoyl-4-(3-bromophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 139229105
ethyl 6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carboxylate
CID 56927379
ethyl 6-(3-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91360958
ethyl 3-(2,3-dimethoxyphenyl)-5'-fluoro-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate
CID 71476438

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate?
The IUPAC name of ethyl (3R,4S)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate (CID 11260415) is ethyl (3R,4S)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate?
The canonical SMILES for ethyl (3R,4S)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate is CCOC(=O)[C@H]1[C@H](c2cccc(Br)c2)N(c2ccccc2)OC12C(=O)Nc1ccccc12.
What is the InChIKey of ethyl (3R,4S)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate?
The InChIKey is RLDZGDHCAJKYAC-RTIVMORXSA-N. The full InChI is InChI=1S/C25H21BrN2O4/c1-2-31-23(29)21-22(16-9-8-10-17(26)15-16)28(18-11-4-3-5-12-18)32-25(21)19-13-6-7-14-20(19)27-24(25)30/h3-15,21-22H,2H2,1H3,(H,27,30)/t21-,22+,25?/m1/s1.
What are the key properties of ethyl (3R,4S)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate?
ethyl (3R,4S)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate has a molecular weight of 493.36 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate is sourced from PubChem (CID 11260415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).