[1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone

C34H30Cl2FN3OS — CID 71493145

IUPAC[1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone
SMILESCc1cc(C(=O)N2CC3(CCN(C/C=C/c4ccc(Cl)cc4Cl)CC3)c3cc(Sc4ccc(F)cc4)ccc32)ccn1
InChIInChI=1S/C34H30Cl2FN3OS/c1-23-19-25(12-15-38-23)33(41)40-22-34(30-21-29(10-11-32(30)40)42-28-8-6-27(37)7-9-28)13-17-39(18-14-34)16-2-3-24-4-5-26(35)20-31(24)36/h2-12,15,19-21H,13-14,16-18,22H2,1H3/b3-2+
InChIKeyOZPHGFBOOFZTDD-NSCUHMNNSA-N
MW618.61 g/mol
LogP8.69
Rot. Bonds6

About [1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone

[1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone (PubChem CID 71493145) has the molecular formula C34H30Cl2FN3OS and a molecular weight of 618.61 g/mol. Its IUPAC name is [1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone
PubChem CID71493145
Molecular FormulaC34H30Cl2FN3OS
Molecular Weight618.61 g/mol
Exact Mass617.15
IUPAC Name[1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone
SMILESCc1cc(C(=O)N2CC3(CCN(C/C=C/c4ccc(Cl)cc4Cl)CC3)c3cc(Sc4ccc(F)cc4)ccc32)ccn1
InChIInChI=1S/C34H30Cl2FN3OS/c1-23-19-25(12-15-38-23)33(41)40-22-34(30-21-29(10-11-32(30)40)42-28-8-6-27(37)7-9-28)13-17-39(18-14-34)16-2-3-24-4-5-26(35)20-31(24)36/h2-12,15,19-21H,13-14,16-18,22H2,1H3/b3-2+
InChIKeyOZPHGFBOOFZTDD-NSCUHMNNSA-N
XLogP8.69
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.61
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone with MolForge

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Related Compounds

[5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-fluoro-4-pyridinyl)methanone
CID 53345415
[5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-4-ylmethanone
CID 53344965
(2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 53344855
(2-chloro-6-methyl-4-pyridinyl)-[5-chloro-1'-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 53346058
[5-chloro-1'-[3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-azepane]-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 76609022
[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-isocyanospiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 58046566
1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-(2-chloropyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-5-carbonitrile
CID 88587404
[5-chloro-1'-[3-(4-chlorophenyl)-3-fluoroprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 76672262
(3,4-dichlorophenyl)-[5-methoxy-1'-(3-phenylprop-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 23962072
methyl 4-[[1-(2-chloropyridine-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
CID 23855468
[5-chloro-1'-[2-(4-methylphenoxy)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 53344848
(2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone;ethane
CID 142841860

Frequently Asked Questions

What is the IUPAC name of [1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone?
The IUPAC name of [1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone (CID 71493145) is [1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone.
What is the SMILES notation for [1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone?
The canonical SMILES for [1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone is Cc1cc(C(=O)N2CC3(CCN(C/C=C/c4ccc(Cl)cc4Cl)CC3)c3cc(Sc4ccc(F)cc4)ccc32)ccn1.
What is the InChIKey of [1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone?
The InChIKey is OZPHGFBOOFZTDD-NSCUHMNNSA-N. The full InChI is InChI=1S/C34H30Cl2FN3OS/c1-23-19-25(12-15-38-23)33(41)40-22-34(30-21-29(10-11-32(30)40)42-28-8-6-27(37)7-9-28)13-17-39(18-14-34)16-2-3-24-4-5-26(35)20-31(24)36/h2-12,15,19-21H,13-14,16-18,22H2,1H3/b3-2+.
What are the key properties of [1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone?
[1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone has a molecular weight of 618.61 g/mol, XLogP of 8.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone is sourced from PubChem (CID 71493145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).