diethyl 2-(5-benzyl-4-oxopyrano[3,2-b]indol-3-yl)-4,6-dimethylpyridine-3,5-dicarboxylate

C31H28N2O6 — CID 10369532

IUPACdiethyl 2-(5-benzyl-4-oxopyrano[3,2-b]indol-3-yl)-4,6-dimethylpyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C)nc(-c2coc3c4ccccc4n(Cc4ccccc4)c3c2=O)c(C(=O)OCC)c1C
InChIInChI=1S/C31H28N2O6/c1-5-37-30(35)24-18(3)25(31(36)38-6-2)26(32-19(24)4)22-17-39-29-21-14-10-11-15-23(21)33(27(29)28(22)34)16-20-12-8-7-9-13-20/h7-15,17H,5-6,16H2,1-4H3
InChIKeyCAEXXPNOFFIPEA-UHFFFAOYSA-N
MW524.57 g/mol
LogP5.83
Rot. Bonds7

About diethyl 2-(5-benzyl-4-oxopyrano[3,2-b]indol-3-yl)-4,6-dimethylpyridine-3,5-dicarboxylate

diethyl 2-(5-benzyl-4-oxopyrano[3,2-b]indol-3-yl)-4,6-dimethylpyridine-3,5-dicarboxylate (PubChem CID 10369532) has the molecular formula C31H28N2O6 and a molecular weight of 524.57 g/mol. Its IUPAC name is diethyl 2-(5-benzyl-4-oxopyrano[3,2-b]indol-3-yl)-4,6-dimethylpyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(5-benzyl-4-oxopyrano[3,2-b]indol-3-yl)-4,6-dimethylpyridine-3,5-dicarboxylate
PubChem CID10369532
Molecular FormulaC31H28N2O6
Molecular Weight524.57 g/mol
Exact Mass524.19
IUPAC Namediethyl 2-(5-benzyl-4-oxopyrano[3,2-b]indol-3-yl)-4,6-dimethylpyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C)nc(-c2coc3c4ccccc4n(Cc4ccccc4)c3c2=O)c(C(=O)OCC)c1C
InChIInChI=1S/C31H28N2O6/c1-5-37-30(35)24-18(3)25(31(36)38-6-2)26(32-19(24)4)22-17-39-29-21-14-10-11-15-23(21)33(27(29)28(22)34)16-20-12-8-7-9-13-20/h7-15,17H,5-6,16H2,1-4H3
InChIKeyCAEXXPNOFFIPEA-UHFFFAOYSA-N
XLogP5.83
TPSA100.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze diethyl 2-(5-benzyl-4-oxopyrano[3,2-b]indol-3-yl)-4,6-dimethylpyridine-3,5-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-benzyl-4-oxopyrano[3,2-b]indole-2-carboxylate
CID 10020576
ethyl 1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 54711837
dimethyl 4-(5-benzyl-4-oxopyrano[3,2-b]indol-2-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10368558
ethyl 5-benzyl-4-(hydroxymethyl)pyrimido[5,4-b]indole-2-carboxylate
CID 134840109
ethyl 1-benzyl-2-tri(propan-2-yl)silyloxyindole-3-carboxylate
CID 10049503
ethyl 4-amino-1-benzyl-2,3,6-trimethylpyrrolo[2,3-b]pyridine-5-carboxylate
CID 13012187
ethyl 4-benzyl-8-chloro-3-oxoquinoxaline-2-carboxylate
CID 177406428
ethyl 3-benzyl-5-methyl-2-phenylimidazole-4-carboxylate
CID 46929836
ethyl 4-amino-9-[(4-methoxyphenyl)methyl]-2-methylpyrido[2,3-b]indole-3-carboxylate
CID 86744180
ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate
CID 53277831
ethyl 1-benzyl-6-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 69477265
diethyl 2-(4-chlorophenyl)-4,6-dimethylpyridine-3,5-dicarboxylate
CID 122366670

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5-benzyl-4-oxopyrano[3,2-b]indol-3-yl)-4,6-dimethylpyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-(5-benzyl-4-oxopyrano[3,2-b]indol-3-yl)-4,6-dimethylpyridine-3,5-dicarboxylate (CID 10369532) is diethyl 2-(5-benzyl-4-oxopyrano[3,2-b]indol-3-yl)-4,6-dimethylpyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-(5-benzyl-4-oxopyrano[3,2-b]indol-3-yl)-4,6-dimethylpyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-(5-benzyl-4-oxopyrano[3,2-b]indol-3-yl)-4,6-dimethylpyridine-3,5-dicarboxylate is CCOC(=O)c1c(C)nc(-c2coc3c4ccccc4n(Cc4ccccc4)c3c2=O)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 2-(5-benzyl-4-oxopyrano[3,2-b]indol-3-yl)-4,6-dimethylpyridine-3,5-dicarboxylate?
The InChIKey is CAEXXPNOFFIPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O6/c1-5-37-30(35)24-18(3)25(31(36)38-6-2)26(32-19(24)4)22-17-39-29-21-14-10-11-15-23(21)33(27(29)28(22)34)16-20-12-8-7-9-13-20/h7-15,17H,5-6,16H2,1-4H3.
What are the key properties of diethyl 2-(5-benzyl-4-oxopyrano[3,2-b]indol-3-yl)-4,6-dimethylpyridine-3,5-dicarboxylate?
diethyl 2-(5-benzyl-4-oxopyrano[3,2-b]indol-3-yl)-4,6-dimethylpyridine-3,5-dicarboxylate has a molecular weight of 524.57 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-benzyl-4-oxopyrano[3,2-b]indol-3-yl)-4,6-dimethylpyridine-3,5-dicarboxylate is sourced from PubChem (CID 10369532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).