methyl 2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C28H26N2O6 — CID 5221598

IUPACmethyl 2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)COc1ccc2c3c(c(=O)oc2c1C)CCC3
InChIInChI=1S/C28H26N2O6/c1-15-24(11-10-18-16-7-5-8-19(16)27(32)36-26(15)18)35-14-25(31)30-13-22-20(12-23(30)28(33)34-2)17-6-3-4-9-21(17)29-22/h3-4,6,9-11,23,29H,5,7-8,12-14H2,1-2H3
InChIKeyFMAKSIQKANBNHH-UHFFFAOYSA-N
MW486.52 g/mol
LogP3.58
Rot. Bonds4

About methyl 2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl 2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 5221598) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is methyl 2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID5221598
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Namemethyl 2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)COc1ccc2c3c(c(=O)oc2c1C)CCC3
InChIInChI=1S/C28H26N2O6/c1-15-24(11-10-18-16-7-5-8-19(16)27(32)36-26(15)18)35-14-25(31)30-13-22-20(12-23(30)28(33)34-2)17-6-3-4-9-21(17)29-22/h3-4,6,9-11,23,29H,5,7-8,12-14H2,1-2H3
InChIKeyFMAKSIQKANBNHH-UHFFFAOYSA-N
XLogP3.58
TPSA101.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze methyl 2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 5221598) is methyl 2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)COc1ccc2c3c(c(=O)oc2c1C)CCC3.
What is the InChIKey of methyl 2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is FMAKSIQKANBNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-15-24(11-10-18-16-7-5-8-19(16)27(32)36-26(15)18)35-14-25(31)30-13-22-20(12-23(30)28(33)34-2)17-6-3-4-9-21(17)29-22/h3-4,6,9-11,23,29H,5,7-8,12-14H2,1-2H3.
What are the key properties of methyl 2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl 2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 486.52 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 5221598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).