(3R)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one

C30H32FN3O2 — CID 93122356

IUPAC(3R)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCCc1cccc2c([C@H](CC(=O)N3CCN(c4ccc(OC)cc4)CC3)c3cccc(F)c3)c[nH]c12
InChIInChI=1S/C30H32FN3O2/c1-3-21-6-5-9-26-28(20-32-30(21)26)27(22-7-4-8-23(31)18-22)19-29(35)34-16-14-33(15-17-34)24-10-12-25(36-2)13-11-24/h4-13,18,20,27,32H,3,14-17,19H2,1-2H3/t27-/m1/s1
InChIKeyQGVSPDMWQOZVAG-HHHXNRCGSA-N
MW485.60 g/mol
LogP5.75
Rot. Bonds7

About (3R)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one

(3R)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 93122356) has the molecular formula C30H32FN3O2 and a molecular weight of 485.60 g/mol. Its IUPAC name is (3R)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(3R)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID93122356
Molecular FormulaC30H32FN3O2
Molecular Weight485.60 g/mol
Exact Mass485.25
IUPAC Name(3R)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCCc1cccc2c([C@H](CC(=O)N3CCN(c4ccc(OC)cc4)CC3)c3cccc(F)c3)c[nH]c12
InChIInChI=1S/C30H32FN3O2/c1-3-21-6-5-9-26-28(20-32-30(21)26)27(22-7-4-8-23(31)18-22)19-29(35)34-16-14-33(15-17-34)24-10-12-25(36-2)13-11-24/h4-13,18,20,27,32H,3,14-17,19H2,1-2H3/t27-/m1/s1
InChIKeyQGVSPDMWQOZVAG-HHHXNRCGSA-N
XLogP5.75
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.60
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

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-(3,5-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one
CID 4110048
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
(3S)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one
CID 92709461
1-(2,6-dimethylmorpholin-4-yl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one
CID 46131414
(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-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)propanoic acid
CID 42802172
3-(7-ethyl-1H-indol-3-yl)-3-thiophen-3-yl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 4150774
1-(4-acetylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one
CID 42802265
3-(7-ethyl-1H-indol-3-yl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 42802339
N-benzhydryl-3-(7-ethyl-1H-indol-3-yl)-3-(4-methoxyphenyl)propanamide
CID 42802298

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (3R)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 93122356) is (3R)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (3R)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (3R)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one is CCc1cccc2c([C@H](CC(=O)N3CCN(c4ccc(OC)cc4)CC3)c3cccc(F)c3)c[nH]c12.
What is the InChIKey of (3R)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is QGVSPDMWQOZVAG-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H32FN3O2/c1-3-21-6-5-9-26-28(20-32-30(21)26)27(22-7-4-8-23(31)18-22)19-29(35)34-16-14-33(15-17-34)24-10-12-25(36-2)13-11-24/h4-13,18,20,27,32H,3,14-17,19H2,1-2H3/t27-/m1/s1.
What are the key properties of (3R)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
(3R)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 485.60 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 93122356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).