2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-N,N-dimethylacetamide

C25H29ClFN3O — CID 69185976

IUPAC2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-N,N-dimethylacetamide
SMILESCc1c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc2n1CC(=O)N(C)C
InChIInChI=1S/C25H29ClFN3O/c1-17-20(19-7-4-5-10-23(19)30(17)16-24(31)28(2)3)15-29-13-11-18(12-14-29)25-21(26)8-6-9-22(25)27/h4-10,18H,11-16H2,1-3H3
InChIKeyNXYODENHKWGRNV-UHFFFAOYSA-N
MW441.98 g/mol
LogP5.21
Rot. Bonds5

About 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-N,N-dimethylacetamide

2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-N,N-dimethylacetamide (PubChem CID 69185976) has the molecular formula C25H29ClFN3O and a molecular weight of 441.98 g/mol. Its IUPAC name is 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-N,N-dimethylacetamide
PubChem CID69185976
Molecular FormulaC25H29ClFN3O
Molecular Weight441.98 g/mol
Exact Mass441.20
IUPAC Name2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-N,N-dimethylacetamide
SMILESCc1c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc2n1CC(=O)N(C)C
InChIInChI=1S/C25H29ClFN3O/c1-17-20(19-7-4-5-10-23(19)30(17)16-24(31)28(2)3)15-29-13-11-18(12-14-29)25-21(26)8-6-9-22(25)27/h4-10,18H,11-16H2,1-3H3
InChIKeyNXYODENHKWGRNV-UHFFFAOYSA-N
XLogP5.21
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.98
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 69076815
2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]indol-1-yl]acetamide
CID 69183773
N-[1-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 24889636
3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]-2-phenylindole;2,2,2-trifluoroacetic acid
CID 69437187
2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide
CID 69071114
3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[(4-phenylphenyl)methyl]indole;2,2,2-trifluoroacetic acid
CID 69434952
2-[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]acetonitrile
CID 82131790
3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole;2,2,2-trifluoroacetic acid
CID 87832532
N-butan-2-yl-1-[(1-ethyl-2-methylindol-3-yl)methyl]piperidine-4-carboxamide
CID 53036243
N-benzyl-1-[(1-ethyl-2-methylindol-3-yl)methyl]piperidine-4-carboxamide
CID 53036242
2-(1-benzylpiperidin-4-yl)-3-fluorobenzoic acid;2-fluorobenzoic acid
CID 67635602
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]indole
CID 46323086

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-N,N-dimethylacetamide (CID 69185976) is 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-N,N-dimethylacetamide is Cc1c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc2n1CC(=O)N(C)C.
What is the InChIKey of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-N,N-dimethylacetamide?
The InChIKey is NXYODENHKWGRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN3O/c1-17-20(19-7-4-5-10-23(19)30(17)16-24(31)28(2)3)15-29-13-11-18(12-14-29)25-21(26)8-6-9-22(25)27/h4-10,18H,11-16H2,1-3H3.
What are the key properties of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-N,N-dimethylacetamide?
2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-N,N-dimethylacetamide has a molecular weight of 441.98 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 69185976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).