1-[1-benzyl-2-(4-fluorophenyl)indol-3-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one

C29H15F16NO — CID 164889710

IUPAC1-[1-benzyl-2-(4-fluorophenyl)indol-3-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one
SMILESO=C(c1c(-c2ccc(F)cc2)n(Cc2ccccc2)c2ccccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H15F16NO/c30-17-12-10-16(11-13-17)21-20(18-8-4-5-9-19(18)46(21)14-15-6-2-1-3-7-15)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/h1-13H,14H2
InChIKeyPRGDKTPNTOHGMR-UHFFFAOYSA-N
MW697.41 g/mol
LogP10.05
Rot. Bonds10

About 1-[1-benzyl-2-(4-fluorophenyl)indol-3-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one

1-[1-benzyl-2-(4-fluorophenyl)indol-3-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one (PubChem CID 164889710) has the molecular formula C29H15F16NO and a molecular weight of 697.41 g/mol. Its IUPAC name is 1-[1-benzyl-2-(4-fluorophenyl)indol-3-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one.

Molecular Properties

Compound Name1-[1-benzyl-2-(4-fluorophenyl)indol-3-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one
PubChem CID164889710
Molecular FormulaC29H15F16NO
Molecular Weight697.41 g/mol
Exact Mass697.09
IUPAC Name1-[1-benzyl-2-(4-fluorophenyl)indol-3-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one
SMILESO=C(c1c(-c2ccc(F)cc2)n(Cc2ccccc2)c2ccccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H15F16NO/c30-17-12-10-16(11-13-17)21-20(18-8-4-5-9-19(18)46(21)14-15-6-2-1-3-7-15)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/h1-13H,14H2
InChIKeyPRGDKTPNTOHGMR-UHFFFAOYSA-N
XLogP10.05
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.41
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[1-benzyl-2-(4-fluorophenyl)indol-3-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one with MolForge

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Related Compounds

Jwh 018
CID 10382701
(1-Butyl-1H-indol-3-yl)-1-naphthalenylmethanone
CID 10471670
Xlr 11
CID 57501498
Jwh 015
CID 4273754
Jwh 122
CID 44466638
(4-Ethyl-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)methanone
CID 45270396
AM 2201
CID 53393997
(1-pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
CID 44626619
AM-694
CID 9889172
1-((N-Methyl-2-piperidinyl)methyl)-3-(2-iodobenzoyl)-1H-indole
CID 10226340
Jwh-007
CID 10360860
(4-Fluoronaphthalen-1-yl)(1-pentyl-1h-indol-3-yl)methanone
CID 71454236

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-2-(4-fluorophenyl)indol-3-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one?
The IUPAC name of 1-[1-benzyl-2-(4-fluorophenyl)indol-3-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one (CID 164889710) is 1-[1-benzyl-2-(4-fluorophenyl)indol-3-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one.
What is the SMILES notation for 1-[1-benzyl-2-(4-fluorophenyl)indol-3-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one?
The canonical SMILES for 1-[1-benzyl-2-(4-fluorophenyl)indol-3-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one is O=C(c1c(-c2ccc(F)cc2)n(Cc2ccccc2)c2ccccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[1-benzyl-2-(4-fluorophenyl)indol-3-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one?
The InChIKey is PRGDKTPNTOHGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15F16NO/c30-17-12-10-16(11-13-17)21-20(18-8-4-5-9-19(18)46(21)14-15-6-2-1-3-7-15)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/h1-13H,14H2.
What are the key properties of 1-[1-benzyl-2-(4-fluorophenyl)indol-3-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one?
1-[1-benzyl-2-(4-fluorophenyl)indol-3-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one has a molecular weight of 697.41 g/mol, XLogP of 10.05, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-2-(4-fluorophenyl)indol-3-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one is sourced from PubChem (CID 164889710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).