(6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(4-morpholin-4-ylbutyl)indol-3-yl]methanone

C25H26F2N4O2 — CID 162666442

IUPAC(6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(4-morpholin-4-ylbutyl)indol-3-yl]methanone
SMILESCn1c(C(=O)c2cn(CCCCN3CCOCC3)c3c(F)cccc23)nc2ccc(F)cc21
InChIInChI=1S/C25H26F2N4O2/c1-29-22-15-17(26)7-8-21(22)28-25(29)24(32)19-16-31(23-18(19)5-4-6-20(23)27)10-3-2-9-30-11-13-33-14-12-30/h4-8,15-16H,2-3,9-14H2,1H3
InChIKeyVQJLDVNKIIBXFW-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.15
Rot. Bonds7

About (6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(4-morpholin-4-ylbutyl)indol-3-yl]methanone

(6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(4-morpholin-4-ylbutyl)indol-3-yl]methanone (PubChem CID 162666442) has the molecular formula C25H26F2N4O2 and a molecular weight of 452.51 g/mol. Its IUPAC name is (6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(4-morpholin-4-ylbutyl)indol-3-yl]methanone.

Molecular Properties

Compound Name(6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(4-morpholin-4-ylbutyl)indol-3-yl]methanone
PubChem CID162666442
Molecular FormulaC25H26F2N4O2
Molecular Weight452.51 g/mol
Exact Mass452.20
IUPAC Name(6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(4-morpholin-4-ylbutyl)indol-3-yl]methanone
SMILESCn1c(C(=O)c2cn(CCCCN3CCOCC3)c3c(F)cccc23)nc2ccc(F)cc21
InChIInChI=1S/C25H26F2N4O2/c1-29-22-15-17(26)7-8-21(22)28-25(29)24(32)19-16-31(23-18(19)5-4-6-20(23)27)10-3-2-9-30-11-13-33-14-12-30/h4-8,15-16H,2-3,9-14H2,1H3
InChIKeyVQJLDVNKIIBXFW-UHFFFAOYSA-N
XLogP4.15
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(4-morpholin-4-ylbutyl)indol-3-yl]methanone?
The IUPAC name of (6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(4-morpholin-4-ylbutyl)indol-3-yl]methanone (CID 162666442) is (6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(4-morpholin-4-ylbutyl)indol-3-yl]methanone.
What is the SMILES notation for (6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(4-morpholin-4-ylbutyl)indol-3-yl]methanone?
The canonical SMILES for (6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(4-morpholin-4-ylbutyl)indol-3-yl]methanone is Cn1c(C(=O)c2cn(CCCCN3CCOCC3)c3c(F)cccc23)nc2ccc(F)cc21.
What is the InChIKey of (6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(4-morpholin-4-ylbutyl)indol-3-yl]methanone?
The InChIKey is VQJLDVNKIIBXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O2/c1-29-22-15-17(26)7-8-21(22)28-25(29)24(32)19-16-31(23-18(19)5-4-6-20(23)27)10-3-2-9-30-11-13-33-14-12-30/h4-8,15-16H,2-3,9-14H2,1H3.
What are the key properties of (6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(4-morpholin-4-ylbutyl)indol-3-yl]methanone?
(6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(4-morpholin-4-ylbutyl)indol-3-yl]methanone has a molecular weight of 452.51 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(4-morpholin-4-ylbutyl)indol-3-yl]methanone is sourced from PubChem (CID 162666442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).