[3-(difluoromethylsulfanyl)phenyl]-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone

C31H26F2N2OS — CID 69220260

IUPAC[3-(difluoromethylsulfanyl)phenyl]-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(SC(F)F)c1)N1CCC(c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1
InChIInChI=1S/C31H26F2N2OS/c32-31(33)37-26-9-5-8-24(17-26)30(36)34-15-14-25(19-34)28-20-35(29-11-4-3-10-27(28)29)18-21-12-13-22-6-1-2-7-23(22)16-21/h1-13,16-17,20,25,31H,14-15,18-19H2
InChIKeyMHJNFSIDGHZMCH-UHFFFAOYSA-N
MW512.63 g/mol
LogP7.79
Rot. Bonds6

About [3-(difluoromethylsulfanyl)phenyl]-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone

[3-(difluoromethylsulfanyl)phenyl]-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 69220260) has the molecular formula C31H26F2N2OS and a molecular weight of 512.63 g/mol. Its IUPAC name is [3-(difluoromethylsulfanyl)phenyl]-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(difluoromethylsulfanyl)phenyl]-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone
PubChem CID69220260
Molecular FormulaC31H26F2N2OS
Molecular Weight512.63 g/mol
Exact Mass512.17
IUPAC Name[3-(difluoromethylsulfanyl)phenyl]-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(SC(F)F)c1)N1CCC(c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1
InChIInChI=1S/C31H26F2N2OS/c32-31(33)37-26-9-5-8-24(17-26)30(36)34-15-14-25(19-34)28-20-35(29-11-4-3-10-27(28)29)18-21-12-13-22-6-1-2-7-23(22)16-21/h1-13,16-17,20,25,31H,14-15,18-19H2
InChIKeyMHJNFSIDGHZMCH-UHFFFAOYSA-N
XLogP7.79
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidine-1-carbaldehyde
CID 91589686
[4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[3-(methyliminomethyl)phenyl]methanone
CID 135268146
[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 46090026
[4-(1-benzylindol-3-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 25066524
(2,3-dimethylphenyl)-[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]methanone
CID 11695927
(3-naphthalen-2-ylpyrrolidin-1-yl)-phenylmethanone
CID 140969221
2-[3-[1-(2-fluorobenzoyl)pyrrolidin-3-yl]indol-1-yl]-N,N-dimethylacetamide
CID 11574724
2-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]benzoic acid
CID 95724669
3-[3-(difluoromethylsulfanyl)pyrrolidine-1-carbonyl]benzoic acid
CID 166330203
[4-(fluoromethyl)piperidin-1-yl]-naphthalen-2-ylmethanone
CID 155977046
N-[(3,4-dichlorophenyl)methyl]-3-[1-[2-(dimethylamino)-2-oxoethyl]indol-3-yl]pyrrolidine-1-carboxamide
CID 69352377
(1-benzylindol-3-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 110883917

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethylsulfanyl)phenyl]-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(difluoromethylsulfanyl)phenyl]-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone (CID 69220260) is [3-(difluoromethylsulfanyl)phenyl]-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(difluoromethylsulfanyl)phenyl]-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(difluoromethylsulfanyl)phenyl]-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone is O=C(c1cccc(SC(F)F)c1)N1CCC(c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1.
What is the InChIKey of [3-(difluoromethylsulfanyl)phenyl]-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is MHJNFSIDGHZMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N2OS/c32-31(33)37-26-9-5-8-24(17-26)30(36)34-15-14-25(19-34)28-20-35(29-11-4-3-10-27(28)29)18-21-12-13-22-6-1-2-7-23(22)16-21/h1-13,16-17,20,25,31H,14-15,18-19H2.
What are the key properties of [3-(difluoromethylsulfanyl)phenyl]-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone?
[3-(difluoromethylsulfanyl)phenyl]-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 512.63 g/mol, XLogP of 7.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethylsulfanyl)phenyl]-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 69220260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).