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;2,2,2-trifluoroacetic acid

C32H27F4N5O6 — CID 73053903

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;2,2,2-trifluoroacetic acid
SMILESCN(C)CCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc(N)nc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C30H26FN5O4.C2HF3O2/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;3-2(4,5)1(6)7/h3-10,12,14-15H,11,13,16H2,1-2H3,(H2,32,34)(H,33,37);(H,6,7)
InChIKeySMTSPCDCJFDCPZ-UHFFFAOYSA-N
MW653.59 g/mol
LogP5.41
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;2,2,2-trifluoroacetic acid

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;2,2,2-trifluoroacetic acid (PubChem CID 73053903) has the molecular formula C32H27F4N5O6 and a molecular weight of 653.59 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;2,2,2-trifluoroacetic acid.

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;2,2,2-trifluoroacetic acid
PubChem CID73053903
Molecular FormulaC32H27F4N5O6
Molecular Weight653.59 g/mol
Exact Mass653.19
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;2,2,2-trifluoroacetic acid
SMILESCN(C)CCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc(N)nc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C30H26FN5O4.C2HF3O2/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;3-2(4,5)1(6)7/h3-10,12,14-15H,11,13,16H2,1-2H3,(H2,32,34)(H,33,37);(H,6,7)
InChIKeySMTSPCDCJFDCPZ-UHFFFAOYSA-N
XLogP5.41
TPSA156.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.59
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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;2,2,2-trifluoroacetic acid with MolForge

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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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid (CID 73053903) 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;2,2,2-trifluoroacetic acid.
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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid is CN(C)CCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc(N)nc2ccccc12.O=C(O)C(F)(F)F.
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;2,2,2-trifluoroacetic acid?
The InChIKey is SMTSPCDCJFDCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O4.C2HF3O2/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;3-2(4,5)1(6)7/h3-10,12,14-15H,11,13,16H2,1-2H3,(H2,32,34)(H,33,37);(H,6,7).
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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid has a molecular weight of 653.59 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 73053903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).