ethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate

C25H27N3O5 — CID 93122139

IUPACethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C[C@H](c2ccc3c(c2)OCO3)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C25H27N3O5/c1-2-31-25(30)28-11-9-27(10-12-28)24(29)14-19(17-7-8-22-23(13-17)33-16-32-22)20-15-26-21-6-4-3-5-18(20)21/h3-8,13,15,19,26H,2,9-12,14,16H2,1H3/t19-/m1/s1
InChIKeyFERFFNNYLQWLIV-LJQANCHMSA-N
MW449.51 g/mol
LogP3.72
Rot. Bonds5

About ethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate

ethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate (PubChem CID 93122139) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate
PubChem CID93122139
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Nameethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C[C@H](c2ccc3c(c2)OCO3)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C25H27N3O5/c1-2-31-25(30)28-11-9-27(10-12-28)24(29)14-19(17-7-8-22-23(13-17)33-16-32-22)20-15-26-21-6-4-3-5-18(20)21/h3-8,13,15,19,26H,2,9-12,14,16H2,1H3/t19-/m1/s1
InChIKeyFERFFNNYLQWLIV-LJQANCHMSA-N
XLogP3.72
TPSA84.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one
CID 93122110
ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(7-ethyl-1H-indol-3-yl)propanoyl]piperidine-4-carboxylate
CID 46131396
[(2R)-2-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)ethyl]azanium
CID 8022812
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)propanoic acid
CID 42656837
3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 46131354
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-imidazo[1,2-a]pyridin-3-ylpropanoyl]piperazine-1-carboxylate
CID 42782057
ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)propanoyl]piperidine-4-carboxylate
CID 42802945
1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one
CID 42808911
1-(4-acetylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one
CID 42802265
3-(1H-indol-3-yl)-3-(3-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 3613244
3-(1,3-benzodioxol-5-yl)-1-(2,6-dimethylmorpholin-4-yl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one
CID 42802324
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 ethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate (CID 93122139) is ethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C[C@H](c2ccc3c(c2)OCO3)c2c[nH]c3ccccc23)CC1.
What is the InChIKey of ethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate?
The InChIKey is FERFFNNYLQWLIV-LJQANCHMSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-2-31-25(30)28-11-9-27(10-12-28)24(29)14-19(17-7-8-22-23(13-17)33-16-32-22)20-15-26-21-6-4-3-5-18(20)21/h3-8,13,15,19,26H,2,9-12,14,16H2,1H3/t19-/m1/s1.
What are the key properties of ethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate?
ethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 93122139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).