methyl (1S,3R)-1-hydroxy-6-methoxy-4-methyl-3-phenyl-2,3-dihydropyrrolo[1,2-a]indole-1-carboxylate

C21H21NO4 — CID 134947230

IUPACmethyl (1S,3R)-1-hydroxy-6-methoxy-4-methyl-3-phenyl-2,3-dihydropyrrolo[1,2-a]indole-1-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@H](c2ccccc2)c2c(C)c3cc(OC)ccc3n21
InChIInChI=1S/C21H21NO4/c1-13-16-11-15(25-2)9-10-18(16)22-19(13)17(14-7-5-4-6-8-14)12-21(22,24)20(23)26-3/h4-11,17,24H,12H2,1-3H3/t17-,21+/m1/s1
InChIKeyZDBODHDIHJUSBO-UTKZUKDTSA-N
MW351.40 g/mol
LogP3.31
Rot. Bonds3

About methyl (1S,3R)-1-hydroxy-6-methoxy-4-methyl-3-phenyl-2,3-dihydropyrrolo[1,2-a]indole-1-carboxylate

methyl (1S,3R)-1-hydroxy-6-methoxy-4-methyl-3-phenyl-2,3-dihydropyrrolo[1,2-a]indole-1-carboxylate (PubChem CID 134947230) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is methyl (1S,3R)-1-hydroxy-6-methoxy-4-methyl-3-phenyl-2,3-dihydropyrrolo[1,2-a]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R)-1-hydroxy-6-methoxy-4-methyl-3-phenyl-2,3-dihydropyrrolo[1,2-a]indole-1-carboxylate
PubChem CID134947230
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Namemethyl (1S,3R)-1-hydroxy-6-methoxy-4-methyl-3-phenyl-2,3-dihydropyrrolo[1,2-a]indole-1-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@H](c2ccccc2)c2c(C)c3cc(OC)ccc3n21
InChIInChI=1S/C21H21NO4/c1-13-16-11-15(25-2)9-10-18(16)22-19(13)17(14-7-5-4-6-8-14)12-21(22,24)20(23)26-3/h4-11,17,24H,12H2,1-3H3/t17-,21+/m1/s1
InChIKeyZDBODHDIHJUSBO-UTKZUKDTSA-N
XLogP3.31
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 2-(3-methoxyphenyl)cyclopropane-1,1-dicarboxylate
CID 132540324
cis-(4-methoxyphenyl) (1S,2S)-1-amino-2-phenylcyclopropane-1-carboxylate
CID 135000493
(5-methoxy-1,3-dimethylindol-2-yl) phenyl carbonate
CID 44514830
(E)-1-(5-methoxy-2,3-dimethylindol-1-yl)-3-phenylprop-2-en-1-one
CID 142885299
benzyl 5-methoxy-2,3-dimethylindole-1-carboxylate
CID 102166837
dimethyl (2R,3R,5S)-5-hydroxy-1,2,3-triphenylpyrrolidine-2,5-dicarboxylate
CID 102517818
2-(1-benzyl-2-cyclopropyl-5-methoxyindol-3-yl)acetic acid
CID 21191871
1-cyclopropyl-6-methoxy-3-methyl-4-oxoquinoline-2-carboxylic acid
CID 82247794
dimethyl 4-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 67965844
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
2-[5-methoxy-2-methyl-1-(2-phenoxyacetyl)indol-3-yl]acetic acid
CID 154140708
(4-methoxyphenyl)-[(3R)-3-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methanone
CID 122219335

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R)-1-hydroxy-6-methoxy-4-methyl-3-phenyl-2,3-dihydropyrrolo[1,2-a]indole-1-carboxylate?
The IUPAC name of methyl (1S,3R)-1-hydroxy-6-methoxy-4-methyl-3-phenyl-2,3-dihydropyrrolo[1,2-a]indole-1-carboxylate (CID 134947230) is methyl (1S,3R)-1-hydroxy-6-methoxy-4-methyl-3-phenyl-2,3-dihydropyrrolo[1,2-a]indole-1-carboxylate.
What is the SMILES notation for methyl (1S,3R)-1-hydroxy-6-methoxy-4-methyl-3-phenyl-2,3-dihydropyrrolo[1,2-a]indole-1-carboxylate?
The canonical SMILES for methyl (1S,3R)-1-hydroxy-6-methoxy-4-methyl-3-phenyl-2,3-dihydropyrrolo[1,2-a]indole-1-carboxylate is COC(=O)[C@@]1(O)C[C@H](c2ccccc2)c2c(C)c3cc(OC)ccc3n21.
What is the InChIKey of methyl (1S,3R)-1-hydroxy-6-methoxy-4-methyl-3-phenyl-2,3-dihydropyrrolo[1,2-a]indole-1-carboxylate?
The InChIKey is ZDBODHDIHJUSBO-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13-16-11-15(25-2)9-10-18(16)22-19(13)17(14-7-5-4-6-8-14)12-21(22,24)20(23)26-3/h4-11,17,24H,12H2,1-3H3/t17-,21+/m1/s1.
What are the key properties of methyl (1S,3R)-1-hydroxy-6-methoxy-4-methyl-3-phenyl-2,3-dihydropyrrolo[1,2-a]indole-1-carboxylate?
methyl (1S,3R)-1-hydroxy-6-methoxy-4-methyl-3-phenyl-2,3-dihydropyrrolo[1,2-a]indole-1-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R)-1-hydroxy-6-methoxy-4-methyl-3-phenyl-2,3-dihydropyrrolo[1,2-a]indole-1-carboxylate is sourced from PubChem (CID 134947230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).