1-[1-[2,4-dichloro-3-[1-[5-(1,1-difluoroethyl)-3,7-dimethylindol-1-yl]ethenyl]benzoyl]piperidin-4-yl]butan-2-one

C30H32Cl2F2N2O2 — CID 145206615

IUPAC1-[1-[2,4-dichloro-3-[1-[5-(1,1-difluoroethyl)-3,7-dimethylindol-1-yl]ethenyl]benzoyl]piperidin-4-yl]butan-2-one
SMILESC=C(c1c(Cl)ccc(C(=O)N2CCC(CC(=O)CC)CC2)c1Cl)n1cc(C)c2cc(C(C)(F)F)cc(C)c21
InChIInChI=1S/C30H32Cl2F2N2O2/c1-6-22(37)14-20-9-11-35(12-10-20)29(38)23-7-8-25(31)26(27(23)32)19(4)36-16-18(3)24-15-21(30(5,33)34)13-17(2)28(24)36/h7-8,13,15-16,20H,4,6,9-12,14H2,1-3,5H3
InChIKeyFJHOLTXMVKCIOF-UHFFFAOYSA-N
MW561.50 g/mol
LogP8.42
Rot. Bonds7

About 1-[1-[2,4-dichloro-3-[1-[5-(1,1-difluoroethyl)-3,7-dimethylindol-1-yl]ethenyl]benzoyl]piperidin-4-yl]butan-2-one

1-[1-[2,4-dichloro-3-[1-[5-(1,1-difluoroethyl)-3,7-dimethylindol-1-yl]ethenyl]benzoyl]piperidin-4-yl]butan-2-one (PubChem CID 145206615) has the molecular formula C30H32Cl2F2N2O2 and a molecular weight of 561.50 g/mol. Its IUPAC name is 1-[1-[2,4-dichloro-3-[1-[5-(1,1-difluoroethyl)-3,7-dimethylindol-1-yl]ethenyl]benzoyl]piperidin-4-yl]butan-2-one.

Molecular Properties

Compound Name1-[1-[2,4-dichloro-3-[1-[5-(1,1-difluoroethyl)-3,7-dimethylindol-1-yl]ethenyl]benzoyl]piperidin-4-yl]butan-2-one
PubChem CID145206615
Molecular FormulaC30H32Cl2F2N2O2
Molecular Weight561.50 g/mol
Exact Mass560.18
IUPAC Name1-[1-[2,4-dichloro-3-[1-[5-(1,1-difluoroethyl)-3,7-dimethylindol-1-yl]ethenyl]benzoyl]piperidin-4-yl]butan-2-one
SMILESC=C(c1c(Cl)ccc(C(=O)N2CCC(CC(=O)CC)CC2)c1Cl)n1cc(C)c2cc(C(C)(F)F)cc(C)c21
InChIInChI=1S/C30H32Cl2F2N2O2/c1-6-22(37)14-20-9-11-35(12-10-20)29(38)23-7-8-25(31)26(27(23)32)19(4)36-16-18(3)24-15-21(30(5,33)34)13-17(2)28(24)36/h7-8,13,15-16,20H,4,6,9-12,14H2,1-3,5H3
InChIKeyFJHOLTXMVKCIOF-UHFFFAOYSA-N
XLogP8.42
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.50
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[1-[2,4-dichloro-3-[1-[5-(1,1-difluoroethyl)-3,7-dimethylindol-1-yl]ethenyl]benzoyl]piperidin-4-yl]butan-2-one with MolForge

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Related Compounds

Talmapimod
CID 9871074
2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 9935015
2-(6-chloro-5-(4-(4-fluorobenzyl)piperidine-1-carbonyl)-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 10050372
1-[(4-Chlorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,3-dimethyl-1H-indole
CID 16025956
(4-Benzylpiperidin-1-yl)-[6-chloro-1-[3-(diethylamino)propyl]indol-5-yl]methanone
CID 21133909
2-(6-chloro-5-((2R,5S)-4-(1-(4-fluorophenyl)ethyl)-2,5-dimethylpiperazine-1-carbonyl)-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 46232500
Benzamide, 4-chloro-N-(1-(2-(1-methyl-1H-indol-3-yl)ethyl)-4-piperidinyl)-
CID 213642
Cedirogant
CID 124123797
3-[1-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-N-methyl-1H-indole-5-carboxamide
CID 44534178
2-(5-((2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl)-6-chloro-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 46216734
2-(5-((2R,5S)-4-(bis(4-fluorophenyl)methyl)-2,5-dimethylpiperazine-1-carbonyl)-6-chloro-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 46232501
2-(6-chloro-5-((2R,5S)-4-(2,3-dihydro-1H-inden-1-yl)-2,5-dimethylpiperazine-1-carbonyl)-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 46232502

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2,4-dichloro-3-[1-[5-(1,1-difluoroethyl)-3,7-dimethylindol-1-yl]ethenyl]benzoyl]piperidin-4-yl]butan-2-one?
The IUPAC name of 1-[1-[2,4-dichloro-3-[1-[5-(1,1-difluoroethyl)-3,7-dimethylindol-1-yl]ethenyl]benzoyl]piperidin-4-yl]butan-2-one (CID 145206615) is 1-[1-[2,4-dichloro-3-[1-[5-(1,1-difluoroethyl)-3,7-dimethylindol-1-yl]ethenyl]benzoyl]piperidin-4-yl]butan-2-one.
What is the SMILES notation for 1-[1-[2,4-dichloro-3-[1-[5-(1,1-difluoroethyl)-3,7-dimethylindol-1-yl]ethenyl]benzoyl]piperidin-4-yl]butan-2-one?
The canonical SMILES for 1-[1-[2,4-dichloro-3-[1-[5-(1,1-difluoroethyl)-3,7-dimethylindol-1-yl]ethenyl]benzoyl]piperidin-4-yl]butan-2-one is C=C(c1c(Cl)ccc(C(=O)N2CCC(CC(=O)CC)CC2)c1Cl)n1cc(C)c2cc(C(C)(F)F)cc(C)c21.
What is the InChIKey of 1-[1-[2,4-dichloro-3-[1-[5-(1,1-difluoroethyl)-3,7-dimethylindol-1-yl]ethenyl]benzoyl]piperidin-4-yl]butan-2-one?
The InChIKey is FJHOLTXMVKCIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2F2N2O2/c1-6-22(37)14-20-9-11-35(12-10-20)29(38)23-7-8-25(31)26(27(23)32)19(4)36-16-18(3)24-15-21(30(5,33)34)13-17(2)28(24)36/h7-8,13,15-16,20H,4,6,9-12,14H2,1-3,5H3.
What are the key properties of 1-[1-[2,4-dichloro-3-[1-[5-(1,1-difluoroethyl)-3,7-dimethylindol-1-yl]ethenyl]benzoyl]piperidin-4-yl]butan-2-one?
1-[1-[2,4-dichloro-3-[1-[5-(1,1-difluoroethyl)-3,7-dimethylindol-1-yl]ethenyl]benzoyl]piperidin-4-yl]butan-2-one has a molecular weight of 561.50 g/mol, XLogP of 8.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2,4-dichloro-3-[1-[5-(1,1-difluoroethyl)-3,7-dimethylindol-1-yl]ethenyl]benzoyl]piperidin-4-yl]butan-2-one is sourced from PubChem (CID 145206615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).