3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one

C25H29ClN2O — CID 42666860

IUPAC3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCCc1cccc2c(C(CC(=O)N3CCC(C)CC3)c3ccc(Cl)cc3)c[nH]c12
InChIInChI=1S/C25H29ClN2O/c1-3-18-5-4-6-21-23(16-27-25(18)21)22(19-7-9-20(26)10-8-19)15-24(29)28-13-11-17(2)12-14-28/h4-10,16-17,22,27H,3,11-15H2,1-2H3
InChIKeyXDAIRVMDMKXTBO-UHFFFAOYSA-N
MW408.97 g/mol
LogP6.16
Rot. Bonds5

About 3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one

3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 42666860) has the molecular formula C25H29ClN2O and a molecular weight of 408.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID42666860
Molecular FormulaC25H29ClN2O
Molecular Weight408.97 g/mol
Exact Mass408.20
IUPAC Name3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCCc1cccc2c(C(CC(=O)N3CCC(C)CC3)c3ccc(Cl)cc3)c[nH]c12
InChIInChI=1S/C25H29ClN2O/c1-3-18-5-4-6-21-23(16-27-25(18)21)22(19-7-9-20(26)10-8-19)15-24(29)28-13-11-17(2)12-14-28/h4-10,16-17,22,27H,3,11-15H2,1-2H3
InChIKeyXDAIRVMDMKXTBO-UHFFFAOYSA-N
XLogP6.16
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.97
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one
CID 93122206
3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 42666875
3-(3,4-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 46133735
ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(7-ethyl-1H-indol-3-yl)propanoyl]piperidine-4-carboxylate
CID 46131396
(3R)-1-(4-benzylpiperidin-1-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 93122314
(3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93064396
3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-N-hexylpropanamide
CID 42802283
3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-N-(2-methoxyethyl)propanamide
CID 42808770
3-(1,3-benzodioxol-5-yl)-1-(2,6-dimethylmorpholin-4-yl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one
CID 42802324
1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one
CID 4110048
N-cyclopropyl-3-(7-ethyl-1H-indol-3-yl)-3-(4-fluorophenyl)propanamide
CID 3428544
(3R)-3-(4-chlorophenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)propanamide
CID 93122197

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one (CID 42666860) is 3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one is CCc1cccc2c(C(CC(=O)N3CCC(C)CC3)c3ccc(Cl)cc3)c[nH]c12.
What is the InChIKey of 3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is XDAIRVMDMKXTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O/c1-3-18-5-4-6-21-23(16-27-25(18)21)22(19-7-9-20(26)10-8-19)15-24(29)28-13-11-17(2)12-14-28/h4-10,16-17,22,27H,3,11-15H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one?
3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 408.97 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 42666860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).