2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-3H-benzimidazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate

C28H26F2N4O3 — CID 58240801

IUPAC2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-3H-benzimidazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate
SMILESCc1cc2c(C3=CC=CCC3=O)c(C(=O)OCCN(C)C)n(Cc3cc4[nH]cnc4cc3F)c2cc1F
InChIInChI=1S/C28H26F2N4O3/c1-16-10-19-24(13-20(16)29)34(14-17-11-22-23(12-21(17)30)32-15-31-22)27(28(36)37-9-8-33(2)3)26(19)18-6-4-5-7-25(18)35/h4-6,10-13,15H,7-9,14H2,1-3H3,(H,31,32)
InChIKeyWISPLBYZJXWWJR-UHFFFAOYSA-N
MW504.54 g/mol
LogP4.78
Rot. Bonds7

About 2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-3H-benzimidazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate

2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-3H-benzimidazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate (PubChem CID 58240801) has the molecular formula C28H26F2N4O3 and a molecular weight of 504.54 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-3H-benzimidazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-3H-benzimidazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate
PubChem CID58240801
Molecular FormulaC28H26F2N4O3
Molecular Weight504.54 g/mol
Exact Mass504.20
IUPAC Name2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-3H-benzimidazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate
SMILESCc1cc2c(C3=CC=CCC3=O)c(C(=O)OCCN(C)C)n(Cc3cc4[nH]cnc4cc3F)c2cc1F
InChIInChI=1S/C28H26F2N4O3/c1-16-10-19-24(13-20(16)29)34(14-17-11-22-23(12-21(17)30)32-15-31-22)27(28(36)37-9-8-33(2)3)26(19)18-6-4-5-7-25(18)35/h4-6,10-13,15H,7-9,14H2,1-3H3,(H,31,32)
InChIKeyWISPLBYZJXWWJR-UHFFFAOYSA-N
XLogP4.78
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-3H-benzimidazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-3H-benzimidazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-3H-benzimidazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate (CID 58240801) is 2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-3H-benzimidazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-3H-benzimidazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-3H-benzimidazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate is Cc1cc2c(C3=CC=CCC3=O)c(C(=O)OCCN(C)C)n(Cc3cc4[nH]cnc4cc3F)c2cc1F.
What is the InChIKey of 2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-3H-benzimidazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate?
The InChIKey is WISPLBYZJXWWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O3/c1-16-10-19-24(13-20(16)29)34(14-17-11-22-23(12-21(17)30)32-15-31-22)27(28(36)37-9-8-33(2)3)26(19)18-6-4-5-7-25(18)35/h4-6,10-13,15H,7-9,14H2,1-3H3,(H,31,32).
What are the key properties of 2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-3H-benzimidazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate?
2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-3H-benzimidazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate has a molecular weight of 504.54 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-3H-benzimidazol-5-yl)methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylate is sourced from PubChem (CID 58240801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).