methyl 1-benzyl-2-phenyl-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-3-carboxylate

C26H23NO2 — CID 134850146

IUPACmethyl 1-benzyl-2-phenyl-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)N(Cc2ccccc2)C2c3ccccc3CC12
InChIInChI=1S/C26H23NO2/c1-29-26(28)23-22-16-20-14-8-9-15-21(20)25(22)27(17-18-10-4-2-5-11-18)24(23)19-12-6-3-7-13-19/h2-15,22,25H,16-17H2,1H3
InChIKeyBLYMIMSQCXHDJI-UHFFFAOYSA-N
MW381.48 g/mol
LogP5.00
Rot. Bonds4

About methyl 1-benzyl-2-phenyl-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-3-carboxylate

methyl 1-benzyl-2-phenyl-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-3-carboxylate (PubChem CID 134850146) has the molecular formula C26H23NO2 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl 1-benzyl-2-phenyl-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-2-phenyl-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-3-carboxylate
PubChem CID134850146
Molecular FormulaC26H23NO2
Molecular Weight381.48 g/mol
Exact Mass381.17
IUPAC Namemethyl 1-benzyl-2-phenyl-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)N(Cc2ccccc2)C2c3ccccc3CC12
InChIInChI=1S/C26H23NO2/c1-29-26(28)23-22-16-20-14-8-9-15-21(20)25(22)27(17-18-10-4-2-5-11-18)24(23)19-12-6-3-7-13-19/h2-15,22,25H,16-17H2,1H3
InChIKeyBLYMIMSQCXHDJI-UHFFFAOYSA-N
XLogP5.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1S,2R)-1-[benzyl-[(1R)-1-phenylethyl]amino]-5-fluoro-2,3-dihydro-1H-indene-2-carboxylate
CID 90089927
methyl (1S,2R)-1-[benzyl-[(1R)-1-phenylethyl]amino]-6-fluoro-2,3-dihydro-1H-indene-2-carboxylate
CID 90089929
methyl (1S,2R)-1-[benzyl-[(1R)-1-phenylethyl]amino]-4-fluoro-2,3-dihydro-1H-indene-2-carboxylate
CID 90089930
dimethyl spiro[10bH-pyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 12743911
methyl 1-benzyl-2-methyl-2,5-diphenyl-3H-pyrrole-4-carboxylate
CID 134850144
Methyl 1-benzyl-3-methyl-2,5-diphenyl-2,3-dihydropyrrole-4-carboxylate
CID 134850145
dimethyl (4aS,9aS)-2-benzyl-3,4a,9,9a-tetrahydro-1H-indeno[2,1-f]isoindole-4,10-dicarboxylate
CID 134959828
ethyl 3,3-diphenyl-2H-indolizine-1-carboxylate
CID 135027685
Ethyl 1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate
CID 164675466
Methyl 3-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,3-dihydropyrrole-4-carboxylate
CID 164675467
methyl (3S)-1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate
CID 164675470
dimethyl spiro[8aH-indolizine-1,9'-fluorene]-2,3-dicarboxylate
CID 337654

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-2-phenyl-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-3-carboxylate?
The IUPAC name of methyl 1-benzyl-2-phenyl-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-3-carboxylate (CID 134850146) is methyl 1-benzyl-2-phenyl-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-2-phenyl-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-2-phenyl-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-3-carboxylate is COC(=O)C1=C(c2ccccc2)N(Cc2ccccc2)C2c3ccccc3CC12.
What is the InChIKey of methyl 1-benzyl-2-phenyl-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-3-carboxylate?
The InChIKey is BLYMIMSQCXHDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO2/c1-29-26(28)23-22-16-20-14-8-9-15-21(20)25(22)27(17-18-10-4-2-5-11-18)24(23)19-12-6-3-7-13-19/h2-15,22,25H,16-17H2,1H3.
What are the key properties of methyl 1-benzyl-2-phenyl-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-3-carboxylate?
methyl 1-benzyl-2-phenyl-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-3-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-2-phenyl-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-3-carboxylate is sourced from PubChem (CID 134850146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).