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

C30H32ClN3O — CID 93122206

IUPAC(3S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one
SMILESCCc1cccc2c([C@@H](CC(=O)N3CCN(Cc4ccccc4)CC3)c3ccc(Cl)cc3)c[nH]c12
InChIInChI=1S/C30H32ClN3O/c1-2-23-9-6-10-26-28(20-32-30(23)26)27(24-11-13-25(31)14-12-24)19-29(35)34-17-15-33(16-18-34)21-22-7-4-3-5-8-22/h3-14,20,27,32H,2,15-19,21H2,1H3/t27-/m0/s1
InChIKeyHEAAGZAQDAKOTB-MHZLTWQESA-N
MW486.06 g/mol
LogP6.25
Rot. Bonds7

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

(3S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one (PubChem CID 93122206) has the molecular formula C30H32ClN3O and a molecular weight of 486.06 g/mol. Its IUPAC name is (3S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name(3S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one
PubChem CID93122206
Molecular FormulaC30H32ClN3O
Molecular Weight486.06 g/mol
Exact Mass485.22
IUPAC Name(3S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one
SMILESCCc1cccc2c([C@@H](CC(=O)N3CCN(Cc4ccccc4)CC3)c3ccc(Cl)cc3)c[nH]c12
InChIInChI=1S/C30H32ClN3O/c1-2-23-9-6-10-26-28(20-32-30(23)26)27(24-11-13-25(31)14-12-24)19-29(35)34-17-15-33(16-18-34)21-22-7-4-3-5-8-22/h3-14,20,27,32H,2,15-19,21H2,1H3/t27-/m0/s1
InChIKeyHEAAGZAQDAKOTB-MHZLTWQESA-N
XLogP6.25
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.06
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one
CID 4110048
3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 42666860
(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one
CID 93122378
3-(3,4-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 46133735
(3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93064396
(3R)-1-(4-benzylpiperidin-1-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 93122314
3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-N-(2-methoxyethyl)propanamide
CID 42808770
3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-N-hexylpropanamide
CID 42802283
3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 42666875
1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one
CID 4273313
(3R)-3-(4-chlorophenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)propanamide
CID 93122197
3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 42808915

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one?
The IUPAC name of (3S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one (CID 93122206) is (3S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one.
What is the SMILES notation for (3S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one?
The canonical SMILES for (3S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one is CCc1cccc2c([C@@H](CC(=O)N3CCN(Cc4ccccc4)CC3)c3ccc(Cl)cc3)c[nH]c12.
What is the InChIKey of (3S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one?
The InChIKey is HEAAGZAQDAKOTB-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32ClN3O/c1-2-23-9-6-10-26-28(20-32-30(23)26)27(24-11-13-25(31)14-12-24)19-29(35)34-17-15-33(16-18-34)21-22-7-4-3-5-8-22/h3-14,20,27,32H,2,15-19,21H2,1H3/t27-/m0/s1.
What are the key properties of (3S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one?
(3S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one has a molecular weight of 486.06 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 93122206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).