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

C32H35N3O4 — CID 93120098

IUPAC(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1-ethylindol-3-yl)-3-(3-methoxyphenyl)propan-1-one
SMILESCCn1cc([C@H](CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cccc(OC)c2)c2ccccc21
InChIInChI=1S/C32H35N3O4/c1-3-34-21-28(26-9-4-5-10-29(26)34)27(24-7-6-8-25(18-24)37-2)19-32(36)35-15-13-33(14-16-35)20-23-11-12-30-31(17-23)39-22-38-30/h4-12,17-18,21,27H,3,13-16,19-20,22H2,1-2H3/t27-/m1/s1
InChIKeyLEGCLYQYOGBJNZ-HHHXNRCGSA-N
MW525.65 g/mol
LogP5.26
Rot. Bonds8

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

(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1-ethylindol-3-yl)-3-(3-methoxyphenyl)propan-1-one (PubChem CID 93120098) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1-ethylindol-3-yl)-3-(3-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1-ethylindol-3-yl)-3-(3-methoxyphenyl)propan-1-one
PubChem CID93120098
Molecular FormulaC32H35N3O4
Molecular Weight525.65 g/mol
Exact Mass525.26
IUPAC Name(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1-ethylindol-3-yl)-3-(3-methoxyphenyl)propan-1-one
SMILESCCn1cc([C@H](CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cccc(OC)c2)c2ccccc21
InChIInChI=1S/C32H35N3O4/c1-3-34-21-28(26-9-4-5-10-29(26)34)27(24-7-6-8-25(18-24)37-2)19-32(36)35-15-13-33(14-16-35)20-23-11-12-30-31(17-23)39-22-38-30/h4-12,17-18,21,27H,3,13-16,19-20,22H2,1-2H3/t27-/m1/s1
InChIKeyLEGCLYQYOGBJNZ-HHHXNRCGSA-N
XLogP5.26
TPSA56.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 4687521
Nortadalafil
CID 9820973
Tadalafil, (6R,12aS)-
CID 9821704
13-[2-(Dimethylamino)ethyl]-2,3-dimethoxybenzo[h][1,3]benzodioxolo[5,6-c][2,6]naphthyridin-12(13H)-one
CID 22256570
N-Butyl nortadalafil
CID 11059087
N-[(3,4-Dimethoxyphenyl)methyl]-3-{1-[(2,5-dimethylphenyl)methyl]-1H-indol-3-YL}propanamide
CID 16019222
(2S,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(2-pyridin-2-yl-ethyl)-pyrrolidine-3-carboxylic acid
CID 9870959
(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]-N-[(2S)-1-[[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 54581461
N-[2-(1H-indol-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
CID 9406470
1'-(1,3-benzodioxol-5-ylmethyl)-3'-hydroxy-1',3'-dihydro-1H,2'H-3,3'-biindol-2'-one
CID 667058
N-Cyclohexyl-2-(3,4-dimethoxy-phenyl)-2-[(2-1H-indol-3-yl-acetyl)-phenyl-amino]-acetamide
CID 3190755

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1-ethylindol-3-yl)-3-(3-methoxyphenyl)propan-1-one?
The IUPAC name of (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1-ethylindol-3-yl)-3-(3-methoxyphenyl)propan-1-one (CID 93120098) is (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1-ethylindol-3-yl)-3-(3-methoxyphenyl)propan-1-one.
What is the SMILES notation for (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1-ethylindol-3-yl)-3-(3-methoxyphenyl)propan-1-one?
The canonical SMILES for (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1-ethylindol-3-yl)-3-(3-methoxyphenyl)propan-1-one is CCn1cc([C@H](CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cccc(OC)c2)c2ccccc21.
What is the InChIKey of (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1-ethylindol-3-yl)-3-(3-methoxyphenyl)propan-1-one?
The InChIKey is LEGCLYQYOGBJNZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-3-34-21-28(26-9-4-5-10-29(26)34)27(24-7-6-8-25(18-24)37-2)19-32(36)35-15-13-33(14-16-35)20-23-11-12-30-31(17-23)39-22-38-30/h4-12,17-18,21,27H,3,13-16,19-20,22H2,1-2H3/t27-/m1/s1.
What are the key properties of (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1-ethylindol-3-yl)-3-(3-methoxyphenyl)propan-1-one?
(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1-ethylindol-3-yl)-3-(3-methoxyphenyl)propan-1-one has a molecular weight of 525.65 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1-ethylindol-3-yl)-3-(3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 93120098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).