1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1H-indol-3-yl)butane-1,4-dione

C24H25ClN2O2 — CID 70544832

IUPAC1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1H-indol-3-yl)butane-1,4-dione
SMILESCc1[nH]c2ccccc2c1C(=O)CCC(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H25ClN2O2/c1-16-24(20-4-2-3-5-21(20)26-16)22(28)10-11-23(29)27-14-12-18(13-15-27)17-6-8-19(25)9-7-17/h2-9,18,26H,10-15H2,1H3
InChIKeyDVYWVJMDPPBXNM-UHFFFAOYSA-N
MW408.93 g/mol
LogP5.50
Rot. Bonds5

About 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1H-indol-3-yl)butane-1,4-dione

1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1H-indol-3-yl)butane-1,4-dione (PubChem CID 70544832) has the molecular formula C24H25ClN2O2 and a molecular weight of 408.93 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1H-indol-3-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1H-indol-3-yl)butane-1,4-dione
PubChem CID70544832
Molecular FormulaC24H25ClN2O2
Molecular Weight408.93 g/mol
Exact Mass408.16
IUPAC Name1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1H-indol-3-yl)butane-1,4-dione
SMILESCc1[nH]c2ccccc2c1C(=O)CCC(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H25ClN2O2/c1-16-24(20-4-2-3-5-21(20)26-16)22(28)10-11-23(29)27-14-12-18(13-15-27)17-6-8-19(25)9-7-17/h2-9,18,26H,10-15H2,1H3
InChIKeyDVYWVJMDPPBXNM-UHFFFAOYSA-N
XLogP5.50
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1H-indol-3-yl)butane-1,4-dione with MolForge

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Related Compounds

1-(2-methyl-1H-indol-3-yl)-3-piperazin-1-ylpropan-1-one
CID 95474523
1-(2-methyl-1H-indol-3-yl)-3-(oxolan-2-yl)propan-1-one
CID 65154773
1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1,3-dihydroisoindol-5-yl)butane-1,4-dione
CID 21108281
2-(2-fluorophenyl)-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087318
1-(2-methyl-1H-indol-3-yl)pentan-1-one
CID 4682217
2-cycloheptyl-1-(2-methyl-1H-indol-3-yl)ethanone
CID 114457307
1-(2-methyl-1H-indol-3-yl)nonan-1-one
CID 65449117
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone
CID 62348603
1-[4-(4-chlorophenyl)piperidin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 166250034
4-chloro-N-[4-oxo-4-(4-phenylpiperidin-1-yl)butyl]benzamide
CID 39582079
2-(dimethylamino)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 804946
5-(4-chlorophenyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]pentan-1-one
CID 57153662

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1H-indol-3-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1H-indol-3-yl)butane-1,4-dione (CID 70544832) is 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1H-indol-3-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1H-indol-3-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1H-indol-3-yl)butane-1,4-dione is Cc1[nH]c2ccccc2c1C(=O)CCC(=O)N1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1H-indol-3-yl)butane-1,4-dione?
The InChIKey is DVYWVJMDPPBXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O2/c1-16-24(20-4-2-3-5-21(20)26-16)22(28)10-11-23(29)27-14-12-18(13-15-27)17-6-8-19(25)9-7-17/h2-9,18,26H,10-15H2,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1H-indol-3-yl)butane-1,4-dione?
1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1H-indol-3-yl)butane-1,4-dione has a molecular weight of 408.93 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1H-indol-3-yl)butane-1,4-dione is sourced from PubChem (CID 70544832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).