(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one

C30H31N3O4 — CID 93122110

IUPAC(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc([C@@H](CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C30H31N3O4/c1-35-23-9-7-22(8-10-23)25(26-18-31-27-5-3-2-4-24(26)27)17-30(34)33-14-12-32(13-15-33)19-21-6-11-28-29(16-21)37-20-36-28/h2-11,16,18,25,31H,12-15,17,19-20H2,1H3/t25-/m1/s1
InChIKeyLAQAHTCLQLXAIN-RUZDIDTESA-N
MW497.60 g/mol
LogP4.77
Rot. Bonds7

About (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one

(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one (PubChem CID 93122110) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one
PubChem CID93122110
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc([C@@H](CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C30H31N3O4/c1-35-23-9-7-22(8-10-23)25(26-18-31-27-5-3-2-4-24(26)27)17-30(34)33-14-12-32(13-15-33)19-21-6-11-28-29(16-21)37-20-36-28/h2-11,16,18,25,31H,12-15,17,19-20H2,1H3/t25-/m1/s1
InChIKeyLAQAHTCLQLXAIN-RUZDIDTESA-N
XLogP4.77
TPSA67.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one
CID 42808911
(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
ethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate
CID 93122139
3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 24717628
(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one
CID 92709157
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 4807028
1-(4-acetylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one
CID 42802265
1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one
CID 4110048
3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-1-morpholin-4-ylpropan-1-one
CID 42804608
(3R)-3-(4-fluorophenyl)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 93110505
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-en-1-one
CID 1311986
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 (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one (CID 93122110) is (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one is COc1ccc([C@@H](CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is LAQAHTCLQLXAIN-RUZDIDTESA-N. The full InChI is InChI=1S/C30H31N3O4/c1-35-23-9-7-22(8-10-23)25(26-18-31-27-5-3-2-4-24(26)27)17-30(34)33-14-12-32(13-15-33)19-21-6-11-28-29(16-21)37-20-36-28/h2-11,16,18,25,31H,12-15,17,19-20H2,1H3/t25-/m1/s1.
What are the key properties of (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one?
(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 497.60 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 93122110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).