(4-methoxyphenyl)methyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate

C34H25FN4O5 — CID 44547188

IUPAC(4-methoxyphenyl)methyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate
SMILESCOc1ccc(COC(=O)c2c(-c3ccc[nH]c3=O)c3c4occc4c(F)cc3n2Cc2cc(N)nc3ccccc23)cc1
InChIInChI=1S/C34H25FN4O5/c1-42-21-10-8-19(9-11-21)18-44-34(41)31-29(24-6-4-13-37-33(24)40)30-27(16-25(35)23-12-14-43-32(23)30)39(31)17-20-15-28(36)38-26-7-3-2-5-22(20)26/h2-16H,17-18H2,1H3,(H2,36,38)(H,37,40)
InChIKeyCOHHZCSQAJXMML-UHFFFAOYSA-N
MW588.60 g/mol
LogP6.43
Rot. Bonds7

About (4-methoxyphenyl)methyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate

(4-methoxyphenyl)methyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate (PubChem CID 44547188) has the molecular formula C34H25FN4O5 and a molecular weight of 588.60 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate
PubChem CID44547188
Molecular FormulaC34H25FN4O5
Molecular Weight588.60 g/mol
Exact Mass588.18
IUPAC Name(4-methoxyphenyl)methyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate
SMILESCOc1ccc(COC(=O)c2c(-c3ccc[nH]c3=O)c3c4occc4c(F)cc3n2Cc2cc(N)nc3ccccc23)cc1
InChIInChI=1S/C34H25FN4O5/c1-42-21-10-8-19(9-11-21)18-44-34(41)31-29(24-6-4-13-37-33(24)40)30-27(16-25(35)23-12-14-43-32(23)30)39(31)17-20-15-28(36)38-26-7-3-2-5-22(20)26/h2-16H,17-18H2,1H3,(H2,36,38)(H,37,40)
InChIKeyCOHHZCSQAJXMML-UHFFFAOYSA-N
XLogP6.43
TPSA125.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.60
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate (CID 44547188) is (4-methoxyphenyl)methyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate is COc1ccc(COC(=O)c2c(-c3ccc[nH]c3=O)c3c4occc4c(F)cc3n2Cc2cc(N)nc3ccccc23)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate?
The InChIKey is COHHZCSQAJXMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25FN4O5/c1-42-21-10-8-19(9-11-21)18-44-34(41)31-29(24-6-4-13-37-33(24)40)30-27(16-25(35)23-12-14-43-32(23)30)39(31)17-20-15-28(36)38-26-7-3-2-5-22(20)26/h2-16H,17-18H2,1H3,(H2,36,38)(H,37,40).
What are the key properties of (4-methoxyphenyl)methyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate?
(4-methoxyphenyl)methyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate has a molecular weight of 588.60 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate is sourced from PubChem (CID 44547188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).