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

C30H26FN5O4 — CID 44548903

IUPAC2-(dimethylamino)ethyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate
SMILESCN(C)CCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc(N)nc2ccccc12
InChIInChI=1S/C30H26FN5O4/c1-35(2)11-13-40-30(38)27-25(20-7-5-10-33-29(20)37)26-23(15-21(31)19-9-12-39-28(19)26)36(27)16-17-14-24(32)34-22-8-4-3-6-18(17)22/h3-10,12,14-15H,11,13,16H2,1-2H3,(H2,32,34)(H,33,37)
InChIKeyWPFFXQXGRZJNFO-UHFFFAOYSA-N
MW539.57 g/mol
LogP4.78
Rot. Bonds7

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

2-(dimethylamino)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 44548903) has the molecular formula C30H26FN5O4 and a molecular weight of 539.57 g/mol. Its IUPAC name is 2-(dimethylamino)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-(dimethylamino)ethyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate
PubChem CID44548903
Molecular FormulaC30H26FN5O4
Molecular Weight539.57 g/mol
Exact Mass539.20
IUPAC Name2-(dimethylamino)ethyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate
SMILESCN(C)CCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc(N)nc2ccccc12
InChIInChI=1S/C30H26FN5O4/c1-35(2)11-13-40-30(38)27-25(20-7-5-10-33-29(20)37)26-23(15-21(31)19-9-12-39-28(19)26)36(27)16-17-14-24(32)34-22-8-4-3-6-18(17)22/h3-10,12,14-15H,11,13,16H2,1-2H3,(H2,32,34)(H,33,37)
InChIKeyWPFFXQXGRZJNFO-UHFFFAOYSA-N
XLogP4.78
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.57
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)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-(dimethylamino)ethyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate (CID 44548903) is 2-(dimethylamino)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-(dimethylamino)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-(dimethylamino)ethyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate is CN(C)CCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc(N)nc2ccccc12.
What is the InChIKey of 2-(dimethylamino)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 WPFFXQXGRZJNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O4/c1-35(2)11-13-40-30(38)27-25(20-7-5-10-33-29(20)37)26-23(15-21(31)19-9-12-39-28(19)26)36(27)16-17-14-24(32)34-22-8-4-3-6-18(17)22/h3-10,12,14-15H,11,13,16H2,1-2H3,(H2,32,34)(H,33,37).
What are the key properties of 2-(dimethylamino)ethyl 6-[(2-aminoquinolin-4-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate?
2-(dimethylamino)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 539.57 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)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 44548903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).