[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

C28H31N3O4 — CID 57401394

IUPAC[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCc3c[nH]c4ccccc34)C2)C1=O
InChIInChI=1S/C28H31N3O4/c1-19-15-26(32)31(27(19)33)25-11-5-3-9-23(25)28(34)35-18-20-7-6-13-30(17-20)14-12-21-16-29-24-10-4-2-8-22(21)24/h2-5,8-11,16,19-20,29H,6-7,12-15,17-18H2,1H3
InChIKeyIQUGSVUQLUMNAQ-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.18
Rot. Bonds7

About [1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 57401394) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is [1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID57401394
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCc3c[nH]c4ccccc34)C2)C1=O
InChIInChI=1S/C28H31N3O4/c1-19-15-26(32)31(27(19)33)25-11-5-3-9-23(25)28(34)35-18-20-7-6-13-30(17-20)14-12-21-16-29-24-10-4-2-8-22(21)24/h2-5,8-11,16,19-20,29H,6-7,12-15,17-18H2,1H3
InChIKeyIQUGSVUQLUMNAQ-UHFFFAOYSA-N
XLogP4.18
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Tropisetron
CID 656665
Methyl indole-3-carboxylate
CID 589098
(1-(2-((Methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl 1-methyl-1H-indole-3-carboxylate
CID 119376
Tropisetron hydrochloride
CID 656664
Dolasetron
CID 3033818
SB 203186
CID 3272300
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylic acid ester monohydrochloride
CID 9818540
8-Methyl-8-azabicyclo(3.2.1)octan-3-yl 1H-indole-3-carboxylate
CID 5595
4-[2-(1H-Indol-3-yl)-2-oxo-acetylamino]-benzoic acid methyl ester
CID 2176047
1-Piperidinylethyl-1H-indole-3-carboxylate hydrochloride
CID 9926639
Ethyl Indole-3-carboxylate
CID 247965
(3R)-10-oxo-8-azatricyclo[5.3.1.03,8]undec-5-yl 1H-indole-3-carboxylate
CID 60654

Frequently Asked Questions

What is the IUPAC name of [1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (CID 57401394) is [1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCc3c[nH]c4ccccc34)C2)C1=O.
What is the InChIKey of [1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is IQUGSVUQLUMNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-19-15-26(32)31(27(19)33)25-11-5-3-9-23(25)28(34)35-18-20-7-6-13-30(17-20)14-12-21-16-29-24-10-4-2-8-22(21)24/h2-5,8-11,16,19-20,29H,6-7,12-15,17-18H2,1H3.
What are the key properties of [1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 473.57 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 57401394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).