1-(1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-oxopyrrolidine-3-carboxamide

C28H25N3O4 — CID 46589659

IUPAC1-(1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C28H25N3O4/c32-27-12-19(16-31(27)20-10-11-25-26(13-20)35-17-34-25)28(33)30-14-22(18-6-2-1-3-7-18)23-15-29-24-9-5-4-8-21(23)24/h1-11,13,15,19,22,29H,12,14,16-17H2,(H,30,33)
InChIKeyMQDJUCISVVRLKQ-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.20
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-oxopyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 46589659) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID46589659
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C28H25N3O4/c32-27-12-19(16-31(27)20-10-11-25-26(13-20)35-17-34-25)28(33)30-14-22(18-6-2-1-3-7-18)23-15-29-24-9-5-4-8-21(23)24/h1-11,13,15,19,22,29H,12,14,16-17H2,(H,30,33)
InChIKeyMQDJUCISVVRLKQ-UHFFFAOYSA-N
XLogP4.20
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 84503527
N-(2-amino-2-phenylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 119528051
1-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46589077
1-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide
CID 43067669
N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 110626565
(3R)-N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 92815027
1-(1,3-benzodioxol-5-yl)-N-(1,1-diphenylpropan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 46432040
1-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 108803813
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide
CID 4906200
1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 75366107
1-benzyl-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 43007534
1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 108791260

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-oxopyrrolidine-3-carboxamide (CID 46589659) is 1-(1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-oxopyrrolidine-3-carboxamide is O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)C1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is MQDJUCISVVRLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c32-27-12-19(16-31(27)20-10-11-25-26(13-20)35-17-34-25)28(33)30-14-22(18-6-2-1-3-7-18)23-15-29-24-9-5-4-8-21(23)24/h1-11,13,15,19,22,29H,12,14,16-17H2,(H,30,33).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-oxopyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46589659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).