2-(dimethylamino)ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate;2,2,2-trifluoroacetic acid

C30H24ClF4N5O6 — CID 73058273

IUPAC2-(dimethylamino)ethyl 6-[(6-chloro-3H-benzimidazol-5-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)cc2n1Cc1cc2[nH]cnc2cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C28H23ClFN5O4.C2HF3O2/c1-34(2)7-9-39-28(37)25-23(17-4-3-6-31-27(17)36)24-22(12-19(30)16-5-8-38-26(16)24)35(25)13-15-10-20-21(11-18(15)29)33-14-32-20;3-2(4,5)1(6)7/h3-6,8,10-12,14H,7,9,13H2,1-2H3,(H,31,36)(H,32,33);(H,6,7)
InChIKeyJKLRHDVATCIGDS-UHFFFAOYSA-N
MW662.00 g/mol
LogP5.81
Rot. Bonds7

About 2-(dimethylamino)ethyl 6-[(6-chloro-3H-benzimidazol-5-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-[(6-chloro-3H-benzimidazol-5-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 73058273) has the molecular formula C30H24ClF4N5O6 and a molecular weight of 662.00 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 6-[(6-chloro-3H-benzimidazol-5-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-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID73058273
Molecular FormulaC30H24ClF4N5O6
Molecular Weight662.00 g/mol
Exact Mass661.14
IUPAC Name2-(dimethylamino)ethyl 6-[(6-chloro-3H-benzimidazol-5-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)cc2n1Cc1cc2[nH]cnc2cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C28H23ClFN5O4.C2HF3O2/c1-34(2)7-9-39-28(37)25-23(17-4-3-6-31-27(17)36)24-22(12-19(30)16-5-8-38-26(16)24)35(25)13-15-10-20-21(11-18(15)29)33-14-32-20;3-2(4,5)1(6)7/h3-6,8,10-12,14H,7,9,13H2,1-2H3,(H,31,36)(H,32,33);(H,6,7)
InChIKeyJKLRHDVATCIGDS-UHFFFAOYSA-N
XLogP5.81
TPSA146.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.00
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(dimethylamino)ethyl 6-[(6-chloro-3H-benzimidazol-5-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-[(6-chloro-3H-benzimidazol-5-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-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate;2,2,2-trifluoroacetic acid (CID 73058273) is 2-(dimethylamino)ethyl 6-[(6-chloro-3H-benzimidazol-5-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-[(6-chloro-3H-benzimidazol-5-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-[(6-chloro-3H-benzimidazol-5-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)cc2n1Cc1cc2[nH]cnc2cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)ethyl 6-[(6-chloro-3H-benzimidazol-5-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 JKLRHDVATCIGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN5O4.C2HF3O2/c1-34(2)7-9-39-28(37)25-23(17-4-3-6-31-27(17)36)24-22(12-19(30)16-5-8-38-26(16)24)35(25)13-15-10-20-21(11-18(15)29)33-14-32-20;3-2(4,5)1(6)7/h3-6,8,10-12,14H,7,9,13H2,1-2H3,(H,31,36)(H,32,33);(H,6,7).
What are the key properties of 2-(dimethylamino)ethyl 6-[(6-chloro-3H-benzimidazol-5-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-[(6-chloro-3H-benzimidazol-5-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 662.00 g/mol, XLogP of 5.81, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 6-[(6-chloro-3H-benzimidazol-5-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 73058273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).