3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-(1-methylindol-3-yl)propan-1-one

C30H32ClN3O2 — CID 83285658

IUPAC3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-(1-methylindol-3-yl)propan-1-one
SMILESCCN1CCN(C(=O)CC(c2cccc(Oc3ccc(Cl)cc3)c2)c2cn(C)c3ccccc23)CC1
InChIInChI=1S/C30H32ClN3O2/c1-3-33-15-17-34(18-16-33)30(35)20-27(28-21-32(2)29-10-5-4-9-26(28)29)22-7-6-8-25(19-22)36-24-13-11-23(31)12-14-24/h4-14,19,21,27H,3,15-18,20H2,1-2H3
InChIKeyTZMHDRHIQMWJDS-UHFFFAOYSA-N
MW502.06 g/mol
LogP6.31
Rot. Bonds7

About 3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-(1-methylindol-3-yl)propan-1-one

3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-(1-methylindol-3-yl)propan-1-one (PubChem CID 83285658) has the molecular formula C30H32ClN3O2 and a molecular weight of 502.06 g/mol. Its IUPAC name is 3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-(1-methylindol-3-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-(1-methylindol-3-yl)propan-1-one
PubChem CID83285658
Molecular FormulaC30H32ClN3O2
Molecular Weight502.06 g/mol
Exact Mass501.22
IUPAC Name3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-(1-methylindol-3-yl)propan-1-one
SMILESCCN1CCN(C(=O)CC(c2cccc(Oc3ccc(Cl)cc3)c2)c2cn(C)c3ccccc23)CC1
InChIInChI=1S/C30H32ClN3O2/c1-3-33-15-17-34(18-16-33)30(35)20-27(28-21-32(2)29-10-5-4-9-26(28)29)22-7-6-8-25(19-22)36-24-13-11-23(31)12-14-24/h4-14,19,21,27H,3,15-18,20H2,1-2H3
InChIKeyTZMHDRHIQMWJDS-UHFFFAOYSA-N
XLogP6.31
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-chlorophenoxy)phenyl]-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285652
3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one
CID 83273427
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propan-1-one
CID 4689798
(3S)-3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93064354
(3R)-3-[3-(4-chlorophenoxy)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-ylpropan-1-one
CID 98443323
(3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93052046
3-(3-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(1-methylindol-3-yl)propan-1-one
CID 42774836
(3S)-1-(4-benzhydrylpiperazin-1-yl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one
CID 93122576
(3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-(3-phenoxyphenyl)propan-1-one
CID 98443953
3-(1-methylindol-3-yl)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 42774763
3-(1-methylindol-3-yl)-3-(3-methylphenyl)-1-morpholin-4-ylpropan-1-one
CID 42774723
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93064403

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-(1-methylindol-3-yl)propan-1-one?
The IUPAC name of 3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-(1-methylindol-3-yl)propan-1-one (CID 83285658) is 3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-(1-methylindol-3-yl)propan-1-one.
What is the SMILES notation for 3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-(1-methylindol-3-yl)propan-1-one?
The canonical SMILES for 3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-(1-methylindol-3-yl)propan-1-one is CCN1CCN(C(=O)CC(c2cccc(Oc3ccc(Cl)cc3)c2)c2cn(C)c3ccccc23)CC1.
What is the InChIKey of 3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-(1-methylindol-3-yl)propan-1-one?
The InChIKey is TZMHDRHIQMWJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O2/c1-3-33-15-17-34(18-16-33)30(35)20-27(28-21-32(2)29-10-5-4-9-26(28)29)22-7-6-8-25(19-22)36-24-13-11-23(31)12-14-24/h4-14,19,21,27H,3,15-18,20H2,1-2H3.
What are the key properties of 3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-(1-methylindol-3-yl)propan-1-one?
3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-(1-methylindol-3-yl)propan-1-one has a molecular weight of 502.06 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-(1-methylindol-3-yl)propan-1-one is sourced from PubChem (CID 83285658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).