methyl 8b-hydroxy-3a-(1H-indol-3-yl)-2-methyl-4-oxo-1-phenylindeno[1,2-b]pyrrole-3-carboxylate

C28H22N2O4 — CID 177395048

IUPACmethyl 8b-hydroxy-3a-(1H-indol-3-yl)-2-methyl-4-oxo-1-phenylindeno[1,2-b]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2)C2(O)c3ccccc3C(=O)C12c1c[nH]c2ccccc12
InChIInChI=1S/C28H22N2O4/c1-17-24(26(32)34-2)27(22-16-29-23-15-9-7-12-19(22)23)25(31)20-13-6-8-14-21(20)28(27,33)30(17)18-10-4-3-5-11-18/h3-16,29,33H,1-2H3
InChIKeyWRLDHKIKDOCPQW-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.41
Rot. Bonds3

About methyl 8b-hydroxy-3a-(1H-indol-3-yl)-2-methyl-4-oxo-1-phenylindeno[1,2-b]pyrrole-3-carboxylate

methyl 8b-hydroxy-3a-(1H-indol-3-yl)-2-methyl-4-oxo-1-phenylindeno[1,2-b]pyrrole-3-carboxylate (PubChem CID 177395048) has the molecular formula C28H22N2O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is methyl 8b-hydroxy-3a-(1H-indol-3-yl)-2-methyl-4-oxo-1-phenylindeno[1,2-b]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 8b-hydroxy-3a-(1H-indol-3-yl)-2-methyl-4-oxo-1-phenylindeno[1,2-b]pyrrole-3-carboxylate
PubChem CID177395048
Molecular FormulaC28H22N2O4
Molecular Weight450.49 g/mol
Exact Mass450.16
IUPAC Namemethyl 8b-hydroxy-3a-(1H-indol-3-yl)-2-methyl-4-oxo-1-phenylindeno[1,2-b]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2)C2(O)c3ccccc3C(=O)C12c1c[nH]c2ccccc12
InChIInChI=1S/C28H22N2O4/c1-17-24(26(32)34-2)27(22-16-29-23-15-9-7-12-19(22)23)25(31)20-13-6-8-14-21(20)28(27,33)30(17)18-10-4-3-5-11-18/h3-16,29,33H,1-2H3
InChIKeyWRLDHKIKDOCPQW-UHFFFAOYSA-N
XLogP4.41
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 8b-hydroxy-3a-(1H-indol-3-yl)-2-methyl-4-oxo-1-phenylindeno[1,2-b]pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl (1R)-1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate
CID 139093182
methyl 4-[1H-indol-3-yl-(5-methoxycarbonyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
CID 139237192
methyl 2-(1H-indol-3-yl)benzoate
CID 67678189
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
2-hydroxy-2-(1H-indol-3-yl)acenaphthylen-1-one
CID 155935668
1-(4-bromophenyl)-8b-hydroxy-3a-phenyl-3H-indeno[1,2-b]pyrrole-2,4-dione
CID 23968819
methyl acetate;3-methyl-1H-indole
CID 90804638
(1,3-dioxoisoindol-2-yl)methyl 1H-indole-3-carboxylate
CID 7517850
dimethyl 5-(dimethylamino)-5-(1H-indol-3-yl)-2H-1,2,4-triazine-3,6-dicarboxylate
CID 102268949
methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate
CID 139193090
(3S)-3-hydroxy-3-(1H-indol-3-yl)-1H-indol-2-one
CID 757506
methyl 4'-hydroxy-1'-(4-methylphenyl)-2,5'-dioxospiro[1H-indole-3,2'-pyrrole]-3'-carboxylate
CID 102496044

Frequently Asked Questions

What is the IUPAC name of methyl 8b-hydroxy-3a-(1H-indol-3-yl)-2-methyl-4-oxo-1-phenylindeno[1,2-b]pyrrole-3-carboxylate?
The IUPAC name of methyl 8b-hydroxy-3a-(1H-indol-3-yl)-2-methyl-4-oxo-1-phenylindeno[1,2-b]pyrrole-3-carboxylate (CID 177395048) is methyl 8b-hydroxy-3a-(1H-indol-3-yl)-2-methyl-4-oxo-1-phenylindeno[1,2-b]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 8b-hydroxy-3a-(1H-indol-3-yl)-2-methyl-4-oxo-1-phenylindeno[1,2-b]pyrrole-3-carboxylate?
The canonical SMILES for methyl 8b-hydroxy-3a-(1H-indol-3-yl)-2-methyl-4-oxo-1-phenylindeno[1,2-b]pyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccccc2)C2(O)c3ccccc3C(=O)C12c1c[nH]c2ccccc12.
What is the InChIKey of methyl 8b-hydroxy-3a-(1H-indol-3-yl)-2-methyl-4-oxo-1-phenylindeno[1,2-b]pyrrole-3-carboxylate?
The InChIKey is WRLDHKIKDOCPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O4/c1-17-24(26(32)34-2)27(22-16-29-23-15-9-7-12-19(22)23)25(31)20-13-6-8-14-21(20)28(27,33)30(17)18-10-4-3-5-11-18/h3-16,29,33H,1-2H3.
What are the key properties of methyl 8b-hydroxy-3a-(1H-indol-3-yl)-2-methyl-4-oxo-1-phenylindeno[1,2-b]pyrrole-3-carboxylate?
methyl 8b-hydroxy-3a-(1H-indol-3-yl)-2-methyl-4-oxo-1-phenylindeno[1,2-b]pyrrole-3-carboxylate has a molecular weight of 450.49 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8b-hydroxy-3a-(1H-indol-3-yl)-2-methyl-4-oxo-1-phenylindeno[1,2-b]pyrrole-3-carboxylate is sourced from PubChem (CID 177395048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).