(3R)-1-(4-benzylpiperidin-1-yl)-3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)propan-1-one

C31H34N2O3 — CID 93125242

IUPAC(3R)-1-(4-benzylpiperidin-1-yl)-3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)propan-1-one
SMILESCOc1ccc([C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)c2c[nH]c3ccccc23)c(OC)c1
InChIInChI=1S/C31H34N2O3/c1-35-24-12-13-26(30(19-24)36-2)27(28-21-32-29-11-7-6-10-25(28)29)20-31(34)33-16-14-23(15-17-33)18-22-8-4-3-5-9-22/h3-13,19,21,23,27,32H,14-18,20H2,1-2H3/t27-/m0/s1
InChIKeyMRZIHDIDWVWNBB-MHZLTWQESA-N
MW482.62 g/mol
LogP6.19
Rot. Bonds8

About (3R)-1-(4-benzylpiperidin-1-yl)-3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)propan-1-one

(3R)-1-(4-benzylpiperidin-1-yl)-3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)propan-1-one (PubChem CID 93125242) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is (3R)-1-(4-benzylpiperidin-1-yl)-3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name(3R)-1-(4-benzylpiperidin-1-yl)-3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)propan-1-one
PubChem CID93125242
Molecular FormulaC31H34N2O3
Molecular Weight482.62 g/mol
Exact Mass482.26
IUPAC Name(3R)-1-(4-benzylpiperidin-1-yl)-3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)propan-1-one
SMILESCOc1ccc([C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)c2c[nH]c3ccccc23)c(OC)c1
InChIInChI=1S/C31H34N2O3/c1-35-24-12-13-26(30(19-24)36-2)27(28-21-32-29-11-7-6-10-25(28)29)20-31(34)33-16-14-23(15-17-33)18-22-8-4-3-5-9-22/h3-13,19,21,23,27,32H,14-18,20H2,1-2H3/t27-/m0/s1
InChIKeyMRZIHDIDWVWNBB-MHZLTWQESA-N
XLogP6.19
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-1-(4-benzylpiperidin-1-yl)-3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-1-morpholin-4-ylpropan-1-one
CID 42804608
1-(4-benzylpiperidin-1-yl)-3-(1H-indol-3-yl)-3-(3-phenoxyphenyl)propan-1-one
CID 46122904
(3R)-3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 93125259
1-(4-acetylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one
CID 42802265
3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 46132436
2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42651859
3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 24717628
(2S,3R)-3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)propan-1-one
CID 26367416
1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one
CID 42808911
(4-benzylpiperidin-1-yl)-(5,6-dimethoxy-1H-indol-3-yl)methanone
CID 113206938
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenyl)ethanone
CID 127120206
1-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-benzylpiperidin-1-yl)-3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)propan-1-one?
The IUPAC name of (3R)-1-(4-benzylpiperidin-1-yl)-3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)propan-1-one (CID 93125242) is (3R)-1-(4-benzylpiperidin-1-yl)-3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for (3R)-1-(4-benzylpiperidin-1-yl)-3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for (3R)-1-(4-benzylpiperidin-1-yl)-3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)propan-1-one is COc1ccc([C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)c2c[nH]c3ccccc23)c(OC)c1.
What is the InChIKey of (3R)-1-(4-benzylpiperidin-1-yl)-3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)propan-1-one?
The InChIKey is MRZIHDIDWVWNBB-MHZLTWQESA-N. The full InChI is InChI=1S/C31H34N2O3/c1-35-24-12-13-26(30(19-24)36-2)27(28-21-32-29-11-7-6-10-25(28)29)20-31(34)33-16-14-23(15-17-33)18-22-8-4-3-5-9-22/h3-13,19,21,23,27,32H,14-18,20H2,1-2H3/t27-/m0/s1.
What are the key properties of (3R)-1-(4-benzylpiperidin-1-yl)-3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)propan-1-one?
(3R)-1-(4-benzylpiperidin-1-yl)-3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)propan-1-one has a molecular weight of 482.62 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-benzylpiperidin-1-yl)-3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 93125242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).