methyl 2-benzyl-4-phenylpyrrolo[3,4-b]indole-7-carboxylate

C25H20N2O2 — CID 157037213

IUPACmethyl 2-benzyl-4-phenylpyrrolo[3,4-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1cn(Cc3ccccc3)cc1n2-c1ccccc1
InChIInChI=1S/C25H20N2O2/c1-29-25(28)19-12-13-23-21(14-19)22-16-26(15-18-8-4-2-5-9-18)17-24(22)27(23)20-10-6-3-7-11-20/h2-14,16-17H,15H2,1H3
InChIKeyOOIAAPZVZGGNDJ-UHFFFAOYSA-N
MW380.45 g/mol
LogP5.42
Rot. Bonds4

About methyl 2-benzyl-4-phenylpyrrolo[3,4-b]indole-7-carboxylate

methyl 2-benzyl-4-phenylpyrrolo[3,4-b]indole-7-carboxylate (PubChem CID 157037213) has the molecular formula C25H20N2O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is methyl 2-benzyl-4-phenylpyrrolo[3,4-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-4-phenylpyrrolo[3,4-b]indole-7-carboxylate
PubChem CID157037213
Molecular FormulaC25H20N2O2
Molecular Weight380.45 g/mol
Exact Mass380.15
IUPAC Namemethyl 2-benzyl-4-phenylpyrrolo[3,4-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1cn(Cc3ccccc3)cc1n2-c1ccccc1
InChIInChI=1S/C25H20N2O2/c1-29-25(28)19-12-13-23-21(14-19)22-16-26(15-18-8-4-2-5-9-18)17-24(22)27(23)20-10-6-3-7-11-20/h2-14,16-17H,15H2,1H3
InChIKeyOOIAAPZVZGGNDJ-UHFFFAOYSA-N
XLogP5.42
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 9-phenylcarbazole-3-carboxylate
CID 164892004
methyl 2-[(2E)-2-ethenylpenta-2,4-dienyl]-4-phenylpyrrolo[3,4-b]indole-7-carboxylate
CID 157038008
dimethyl 9-(4-cyanophenyl)carbazole-3,6-dicarboxylate
CID 146674997
methyl 9-(4-octylphenyl)-6-[9-(4-octylphenyl)carbazole-3-carbonyl]carbazole-3-carboxylate
CID 101462869
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
methyl 3-[(R)-benzamido(phenyl)methyl]-1-benzylindole-5-carboxylate
CID 102319711
methyl 4-[3-(N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]anilino)carbazol-9-yl]benzoate
CID 126595795
methyl 1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate
CID 139537377
2-oxo-2-(9-phenylcarbazol-3-yl)acetic acid
CID 22287027
(Z)-4-methoxy-3-[4-(9-phenylcarbazol-3-yl)phenyl]pent-3-en-2-one
CID 134598525
methyl 4-[3-[N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]benzoate
CID 126595688
dimethyl 11-benzylindolizino[8,7-b]indole-2,5-dicarboxylate
CID 46894226

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-4-phenylpyrrolo[3,4-b]indole-7-carboxylate?
The IUPAC name of methyl 2-benzyl-4-phenylpyrrolo[3,4-b]indole-7-carboxylate (CID 157037213) is methyl 2-benzyl-4-phenylpyrrolo[3,4-b]indole-7-carboxylate.
What is the SMILES notation for methyl 2-benzyl-4-phenylpyrrolo[3,4-b]indole-7-carboxylate?
The canonical SMILES for methyl 2-benzyl-4-phenylpyrrolo[3,4-b]indole-7-carboxylate is COC(=O)c1ccc2c(c1)c1cn(Cc3ccccc3)cc1n2-c1ccccc1.
What is the InChIKey of methyl 2-benzyl-4-phenylpyrrolo[3,4-b]indole-7-carboxylate?
The InChIKey is OOIAAPZVZGGNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2/c1-29-25(28)19-12-13-23-21(14-19)22-16-26(15-18-8-4-2-5-9-18)17-24(22)27(23)20-10-6-3-7-11-20/h2-14,16-17H,15H2,1H3.
What are the key properties of methyl 2-benzyl-4-phenylpyrrolo[3,4-b]indole-7-carboxylate?
methyl 2-benzyl-4-phenylpyrrolo[3,4-b]indole-7-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-4-phenylpyrrolo[3,4-b]indole-7-carboxylate is sourced from PubChem (CID 157037213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).