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

C29H24FN5O4 — CID 44547928

IUPAC2-(methylamino)ethyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate
SMILESCNCCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc(N)nc2ccccc12
InChIInChI=1S/C29H24FN5O4/c1-32-10-12-39-29(37)26-24(19-6-4-9-33-28(19)36)25-22(14-20(30)18-8-11-38-27(18)25)35(26)15-16-13-23(31)34-21-7-3-2-5-17(16)21/h2-9,11,13-14,32H,10,12,15H2,1H3,(H2,31,34)(H,33,36)
InChIKeyTUHVKPHSARXOPF-UHFFFAOYSA-N
MW525.54 g/mol
LogP4.44
Rot. Bonds7

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

2-(methylamino)ethyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate (PubChem CID 44547928) has the molecular formula C29H24FN5O4 and a molecular weight of 525.54 g/mol. Its IUPAC name is 2-(methylamino)ethyl 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 Name2-(methylamino)ethyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate
PubChem CID44547928
Molecular FormulaC29H24FN5O4
Molecular Weight525.54 g/mol
Exact Mass525.18
IUPAC Name2-(methylamino)ethyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate
SMILESCNCCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc(N)nc2ccccc12
InChIInChI=1S/C29H24FN5O4/c1-32-10-12-39-29(37)26-24(19-6-4-9-33-28(19)36)25-22(14-20(30)18-8-11-38-27(18)25)35(26)15-16-13-23(31)34-21-7-3-2-5-17(16)21/h2-9,11,13-14,32H,10,12,15H2,1H3,(H2,31,34)(H,33,36)
InChIKeyTUHVKPHSARXOPF-UHFFFAOYSA-N
XLogP4.44
TPSA128.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)ethyl 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 2-(methylamino)ethyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate (CID 44547928) is 2-(methylamino)ethyl 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 2-(methylamino)ethyl 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 2-(methylamino)ethyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate is CNCCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc(N)nc2ccccc12.
What is the InChIKey of 2-(methylamino)ethyl 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 TUHVKPHSARXOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O4/c1-32-10-12-39-29(37)26-24(19-6-4-9-33-28(19)36)25-22(14-20(30)18-8-11-38-27(18)25)35(26)15-16-13-23(31)34-21-7-3-2-5-17(16)21/h2-9,11,13-14,32H,10,12,15H2,1H3,(H2,31,34)(H,33,36).
What are the key properties of 2-(methylamino)ethyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate?
2-(methylamino)ethyl 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 525.54 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)ethyl 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 44547928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).