1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one

C32H37N3O3 — CID 4110048

IUPAC1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one
SMILESCCc1cccc2c(C(CC(=O)N3CCN(Cc4ccccc4)CC3)c3cc(OC)cc(OC)c3)c[nH]c12
InChIInChI=1S/C32H37N3O3/c1-4-24-11-8-12-28-30(21-33-32(24)28)29(25-17-26(37-2)19-27(18-25)38-3)20-31(36)35-15-13-34(14-16-35)22-23-9-6-5-7-10-23/h5-12,17-19,21,29,33H,4,13-16,20,22H2,1-3H3
InChIKeyHAYYYZFLIXLXNW-UHFFFAOYSA-N
MW511.67 g/mol
LogP5.61
Rot. Bonds9

About 1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one

1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one (PubChem CID 4110048) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one
PubChem CID4110048
Molecular FormulaC32H37N3O3
Molecular Weight511.67 g/mol
Exact Mass511.28
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one
SMILESCCc1cccc2c(C(CC(=O)N3CCN(Cc4ccccc4)CC3)c3cc(OC)cc(OC)c3)c[nH]c12
InChIInChI=1S/C32H37N3O3/c1-4-24-11-8-12-28-30(21-33-32(24)28)29(25-17-26(37-2)19-27(18-25)38-3)20-31(36)35-15-13-34(14-16-35)22-23-9-6-5-7-10-23/h5-12,17-19,21,29,33H,4,13-16,20,22H2,1-3H3
InChIKeyHAYYYZFLIXLXNW-UHFFFAOYSA-N
XLogP5.61
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
(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
(3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93064396
3-(3,4-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 46133735
(3R)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 93122356
1-(2,6-dimethylmorpholin-4-yl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one
CID 46131414
3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)propanoic acid
CID 42802172
1-(4-acetylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one
CID 42802265
(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one
CID 93122110
3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 42666860
1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one
CID 42808911
(3R)-1-(4-benzylpiperidin-1-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 93122314

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one (CID 4110048) is 1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one is CCc1cccc2c(C(CC(=O)N3CCN(Cc4ccccc4)CC3)c3cc(OC)cc(OC)c3)c[nH]c12.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one?
The InChIKey is HAYYYZFLIXLXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3/c1-4-24-11-8-12-28-30(21-33-32(24)28)29(25-17-26(37-2)19-27(18-25)38-3)20-31(36)35-15-13-34(14-16-35)22-23-9-6-5-7-10-23/h5-12,17-19,21,29,33H,4,13-16,20,22H2,1-3H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one?
1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one has a molecular weight of 511.67 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 4110048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).