ethyl 5-benzyl-4-oxopyrano[3,2-b]indole-2-carboxylate

C21H17NO4 — CID 10020576

IUPACethyl 5-benzyl-4-oxopyrano[3,2-b]indole-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2c(o1)c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C21H17NO4/c1-2-25-21(24)18-12-17(23)19-20(26-18)15-10-6-7-11-16(15)22(19)13-14-8-4-3-5-9-14/h3-12H,2,13H2,1H3
InChIKeyWYHYDLUKFWNESL-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.97
Rot. Bonds4

About ethyl 5-benzyl-4-oxopyrano[3,2-b]indole-2-carboxylate

ethyl 5-benzyl-4-oxopyrano[3,2-b]indole-2-carboxylate (PubChem CID 10020576) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is ethyl 5-benzyl-4-oxopyrano[3,2-b]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-4-oxopyrano[3,2-b]indole-2-carboxylate
PubChem CID10020576
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Nameethyl 5-benzyl-4-oxopyrano[3,2-b]indole-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2c(o1)c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C21H17NO4/c1-2-25-21(24)18-12-17(23)19-20(26-18)15-10-6-7-11-16(15)22(19)13-14-8-4-3-5-9-14/h3-12H,2,13H2,1H3
InChIKeyWYHYDLUKFWNESL-UHFFFAOYSA-N
XLogP3.97
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 4-(5-benzyl-4-oxopyrano[3,2-b]indol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10391204
dimethyl 4-(5-benzyl-4-oxopyrano[3,2-b]indol-2-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10368558
ethyl 1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 54711837
diethyl 2-(5-benzyl-4-oxopyrano[3,2-b]indol-3-yl)-4,6-dimethylpyridine-3,5-dicarboxylate
CID 10369532
ethyl 5-benzyl-4-(hydroxymethyl)pyrimido[5,4-b]indole-2-carboxylate
CID 134840109
ethyl 1-benzyl-6-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 69477265
ethyl 1-benzyl-2-tri(propan-2-yl)silyloxyindole-3-carboxylate
CID 10049503
ethyl 6-methylfuro[3,2-c]carbazole-2-carboxylate
CID 10661385
ethyl 1-ethyl-4-oxoquinoline-2-carboxylate
CID 13223148
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
ethyl 8-bromo-6-chloro-4-oxochromene-2-carboxylate
CID 22142188
ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate
CID 53277831

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-4-oxopyrano[3,2-b]indole-2-carboxylate?
The IUPAC name of ethyl 5-benzyl-4-oxopyrano[3,2-b]indole-2-carboxylate (CID 10020576) is ethyl 5-benzyl-4-oxopyrano[3,2-b]indole-2-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-4-oxopyrano[3,2-b]indole-2-carboxylate?
The canonical SMILES for ethyl 5-benzyl-4-oxopyrano[3,2-b]indole-2-carboxylate is CCOC(=O)c1cc(=O)c2c(o1)c1ccccc1n2Cc1ccccc1.
What is the InChIKey of ethyl 5-benzyl-4-oxopyrano[3,2-b]indole-2-carboxylate?
The InChIKey is WYHYDLUKFWNESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-2-25-21(24)18-12-17(23)19-20(26-18)15-10-6-7-11-16(15)22(19)13-14-8-4-3-5-9-14/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 5-benzyl-4-oxopyrano[3,2-b]indole-2-carboxylate?
ethyl 5-benzyl-4-oxopyrano[3,2-b]indole-2-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-4-oxopyrano[3,2-b]indole-2-carboxylate is sourced from PubChem (CID 10020576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).