methyl (3S,4S)-5'-methoxy-1'-methyl-2'-oxo-4-phenylspiro[cyclohexa-1,5-diene-3,3'-indole]-1-carboxylate

C23H21NO4 — CID 122224990

IUPACmethyl (3S,4S)-5'-methoxy-1'-methyl-2'-oxo-4-phenylspiro[cyclohexa-1,5-diene-3,3'-indole]-1-carboxylate
SMILESCOC(=O)C1=C[C@]2(C(=O)N(C)c3ccc(OC)cc32)[C@H](c2ccccc2)C=C1
InChIInChI=1S/C23H21NO4/c1-24-20-12-10-17(27-2)13-19(20)23(22(24)26)14-16(21(25)28-3)9-11-18(23)15-7-5-4-6-8-15/h4-14,18H,1-3H3/t18-,23-/m0/s1
InChIKeyLONLZDJIDAMZTC-MBSDFSHPSA-N
MW375.42 g/mol
LogP3.36
Rot. Bonds3

About methyl (3S,4S)-5'-methoxy-1'-methyl-2'-oxo-4-phenylspiro[cyclohexa-1,5-diene-3,3'-indole]-1-carboxylate

methyl (3S,4S)-5'-methoxy-1'-methyl-2'-oxo-4-phenylspiro[cyclohexa-1,5-diene-3,3'-indole]-1-carboxylate (PubChem CID 122224990) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is methyl (3S,4S)-5'-methoxy-1'-methyl-2'-oxo-4-phenylspiro[cyclohexa-1,5-diene-3,3'-indole]-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-5'-methoxy-1'-methyl-2'-oxo-4-phenylspiro[cyclohexa-1,5-diene-3,3'-indole]-1-carboxylate
PubChem CID122224990
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Namemethyl (3S,4S)-5'-methoxy-1'-methyl-2'-oxo-4-phenylspiro[cyclohexa-1,5-diene-3,3'-indole]-1-carboxylate
SMILESCOC(=O)C1=C[C@]2(C(=O)N(C)c3ccc(OC)cc32)[C@H](c2ccccc2)C=C1
InChIInChI=1S/C23H21NO4/c1-24-20-12-10-17(27-2)13-19(20)23(22(24)26)14-16(21(25)28-3)9-11-18(23)15-7-5-4-6-8-15/h4-14,18H,1-3H3/t18-,23-/m0/s1
InChIKeyLONLZDJIDAMZTC-MBSDFSHPSA-N
XLogP3.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2'R,3S,3'S,4'S)-5-methoxy-1,4'-dimethyl-2-oxo-2'-phenylspiro[indole-3,5'-pyrrolidine]-3'-carboxylate
CID 138967187
N-[(3-benzamido-5-methoxy-1-methyl-2-oxoindol-3-yl)methyl]benzamide
CID 171636455
3-hydroxy-6-methoxy-1-methyl-3-phenylindol-2-one
CID 139255146
3-bromo-5-methoxy-1,3-dimethylindol-2-one
CID 163653219
(2R)-5'-methoxy-1'-methylspiro[1H-indole-2,3'-indole]-2',3-dione
CID 132531797
3-(4-methoxyphenyl)-1'-methylspiro[cyclopentene-4,3'-indole]-2'-one
CID 177493075
ethyl 3-fluoro-5-methoxy-1-methyl-2-oxoindole-3-carboxylate
CID 162342797
methyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate
CID 52911264
5-methoxy-1-methyl-1'-(2-phenoxyacetyl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 53177255
3-hydroxy-1-methyl-3-phenyl-5-propan-2-ylindol-2-one
CID 102166868
2-[(3R)-5-methoxy-1,3-dimethyl-2-oxoindol-3-yl]acetaldehyde
CID 24950980
5'-methoxy-1'-methyl-1-(trifluoromethyl)spiro[1,2-dihydroisoindole-3,3'-indole]-2'-one
CID 151364921

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-5'-methoxy-1'-methyl-2'-oxo-4-phenylspiro[cyclohexa-1,5-diene-3,3'-indole]-1-carboxylate?
The IUPAC name of methyl (3S,4S)-5'-methoxy-1'-methyl-2'-oxo-4-phenylspiro[cyclohexa-1,5-diene-3,3'-indole]-1-carboxylate (CID 122224990) is methyl (3S,4S)-5'-methoxy-1'-methyl-2'-oxo-4-phenylspiro[cyclohexa-1,5-diene-3,3'-indole]-1-carboxylate.
What is the SMILES notation for methyl (3S,4S)-5'-methoxy-1'-methyl-2'-oxo-4-phenylspiro[cyclohexa-1,5-diene-3,3'-indole]-1-carboxylate?
The canonical SMILES for methyl (3S,4S)-5'-methoxy-1'-methyl-2'-oxo-4-phenylspiro[cyclohexa-1,5-diene-3,3'-indole]-1-carboxylate is COC(=O)C1=C[C@]2(C(=O)N(C)c3ccc(OC)cc32)[C@H](c2ccccc2)C=C1.
What is the InChIKey of methyl (3S,4S)-5'-methoxy-1'-methyl-2'-oxo-4-phenylspiro[cyclohexa-1,5-diene-3,3'-indole]-1-carboxylate?
The InChIKey is LONLZDJIDAMZTC-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H21NO4/c1-24-20-12-10-17(27-2)13-19(20)23(22(24)26)14-16(21(25)28-3)9-11-18(23)15-7-5-4-6-8-15/h4-14,18H,1-3H3/t18-,23-/m0/s1.
What are the key properties of methyl (3S,4S)-5'-methoxy-1'-methyl-2'-oxo-4-phenylspiro[cyclohexa-1,5-diene-3,3'-indole]-1-carboxylate?
methyl (3S,4S)-5'-methoxy-1'-methyl-2'-oxo-4-phenylspiro[cyclohexa-1,5-diene-3,3'-indole]-1-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-5'-methoxy-1'-methyl-2'-oxo-4-phenylspiro[cyclohexa-1,5-diene-3,3'-indole]-1-carboxylate is sourced from PubChem (CID 122224990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).