(3S)-3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one

C31H35N3O4 — CID 93122466

IUPAC(3S)-3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one
SMILESCOc1ccc([C@H](CC(=O)N2CCN(c3ccccc3OC)CC2)c2cn(C)c3ccccc23)cc1OC
InChIInChI=1S/C31H35N3O4/c1-32-21-25(23-9-5-6-10-26(23)32)24(22-13-14-29(37-3)30(19-22)38-4)20-31(35)34-17-15-33(16-18-34)27-11-7-8-12-28(27)36-2/h5-14,19,21,24H,15-18,20H2,1-4H3/t24-/m0/s1
InChIKeyGCSFGGSZWCJWGS-DEOSSOPVSA-N
MW513.64 g/mol
LogP5.07
Rot. Bonds8

About (3S)-3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one

(3S)-3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one (PubChem CID 93122466) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is (3S)-3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one.

Molecular Properties

Compound Name(3S)-3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one
PubChem CID93122466
Molecular FormulaC31H35N3O4
Molecular Weight513.64 g/mol
Exact Mass513.26
IUPAC Name(3S)-3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one
SMILESCOc1ccc([C@H](CC(=O)N2CCN(c3ccccc3OC)CC2)c2cn(C)c3ccccc23)cc1OC
InChIInChI=1S/C31H35N3O4/c1-32-21-25(23-9-5-6-10-26(23)32)24(22-13-14-29(37-3)30(19-22)38-4)20-31(35)34-17-15-33(16-18-34)27-11-7-8-12-28(27)36-2/h5-14,19,21,24H,15-18,20H2,1-4H3/t24-/m0/s1
InChIKeyGCSFGGSZWCJWGS-DEOSSOPVSA-N
XLogP5.07
TPSA56.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propan-1-one
CID 4689798
(3R)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 93122471
(3R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)-3-(1-methylindol-3-yl)propan-1-one
CID 93125113
3-(4-methoxy-3-phenylmethoxyphenyl)-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285650
3-(3-methoxy-4-phenylmethoxyphenyl)-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285649
ethyl 1-[(3S)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)propanoyl]piperidine-4-carboxylate
CID 93122468
(3S)-3-(1-ethylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 93119876
3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 4535918
(3S)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 93122600
(3R)-3-(4-fluorophenyl)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 93110505
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 3546929
[4-(2-methoxyphenyl)piperazin-1-yl]-(1-methylindol-3-yl)methanone
CID 9034036

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one?
The IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one (CID 93122466) is (3S)-3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one.
What is the SMILES notation for (3S)-3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one?
The canonical SMILES for (3S)-3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one is COc1ccc([C@H](CC(=O)N2CCN(c3ccccc3OC)CC2)c2cn(C)c3ccccc23)cc1OC.
What is the InChIKey of (3S)-3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one?
The InChIKey is GCSFGGSZWCJWGS-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-32-21-25(23-9-5-6-10-26(23)32)24(22-13-14-29(37-3)30(19-22)38-4)20-31(35)34-17-15-33(16-18-34)27-11-7-8-12-28(27)36-2/h5-14,19,21,24H,15-18,20H2,1-4H3/t24-/m0/s1.
What are the key properties of (3S)-3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one?
(3S)-3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one has a molecular weight of 513.64 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one is sourced from PubChem (CID 93122466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).