(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N-(1-methylindol-5-yl)-5-oxopyrrolidine-2-carboxamide

C25H29N3O4 — CID 1496652

IUPAC(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N-(1-methylindol-5-yl)-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc(CCN2C(=O)CC[C@@]2(C)C(=O)Nc2ccc3c(ccn3C)c2)cc1OC
InChIInChI=1S/C25H29N3O4/c1-25(24(30)26-19-6-7-20-18(16-19)11-13-27(20)2)12-9-23(29)28(25)14-10-17-5-8-21(31-3)22(15-17)32-4/h5-8,11,13,15-16H,9-10,12,14H2,1-4H3,(H,26,30)/t25-/m0/s1
InChIKeyWDZPRVQDJJRRDI-VWLOTQADSA-N
MW435.52 g/mol
LogP3.76
Rot. Bonds7

About (2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N-(1-methylindol-5-yl)-5-oxopyrrolidine-2-carboxamide

(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N-(1-methylindol-5-yl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 1496652) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is (2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N-(1-methylindol-5-yl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N-(1-methylindol-5-yl)-5-oxopyrrolidine-2-carboxamide
PubChem CID1496652
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N-(1-methylindol-5-yl)-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc(CCN2C(=O)CC[C@@]2(C)C(=O)Nc2ccc3c(ccn3C)c2)cc1OC
InChIInChI=1S/C25H29N3O4/c1-25(24(30)26-19-6-7-20-18(16-19)11-13-27(20)2)12-9-23(29)28(25)14-10-17-5-8-21(31-3)22(15-17)32-4/h5-8,11,13,15-16H,9-10,12,14H2,1-4H3,(H,26,30)/t25-/m0/s1
InChIKeyWDZPRVQDJJRRDI-VWLOTQADSA-N
XLogP3.76
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-5-yl)urea
CID 121239700
N-[(3,4-dimethoxyphenyl)methyl]-1-methylindol-5-amine
CID 82538657
(2R)-1-[(5-bromo-2-methoxyphenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 92696010
2-methyl-N-naphthalen-2-yl-5-oxo-1-(2-phenoxyethyl)pyrrolidine-2-carboxamide
CID 51361521
N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 46247157
(2S)-1-[(2-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 92656011
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylimidazol-2-one
CID 19603658
1-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-(1-methylindol-5-yl)urea
CID 127255329
(3S)-N-(4-bromo-3-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 2403428
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-5-yl)propanamide
CID 71840874
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide
CID 49295966
(3S)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739448

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N-(1-methylindol-5-yl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N-(1-methylindol-5-yl)-5-oxopyrrolidine-2-carboxamide (CID 1496652) is (2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N-(1-methylindol-5-yl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N-(1-methylindol-5-yl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N-(1-methylindol-5-yl)-5-oxopyrrolidine-2-carboxamide is COc1ccc(CCN2C(=O)CC[C@@]2(C)C(=O)Nc2ccc3c(ccn3C)c2)cc1OC.
What is the InChIKey of (2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N-(1-methylindol-5-yl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is WDZPRVQDJJRRDI-VWLOTQADSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-25(24(30)26-19-6-7-20-18(16-19)11-13-27(20)2)12-9-23(29)28(25)14-10-17-5-8-21(31-3)22(15-17)32-4/h5-8,11,13,15-16H,9-10,12,14H2,1-4H3,(H,26,30)/t25-/m0/s1.
What are the key properties of (2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N-(1-methylindol-5-yl)-5-oxopyrrolidine-2-carboxamide?
(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N-(1-methylindol-5-yl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N-(1-methylindol-5-yl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 1496652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).