(2R)-N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide

C28H35N3O4 — CID 52813800

IUPAC(2R)-N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
SMILESCCOc1ccc([C@H](CNC(=O)[C@@H](C(C)C)N2CCCC2=O)c2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C28H35N3O4/c1-5-35-24-13-12-19(15-25(24)34-4)21(22-17-29-23-10-7-6-9-20(22)23)16-30-28(33)27(18(2)3)31-14-8-11-26(31)32/h6-7,9-10,12-13,15,17-18,21,27,29H,5,8,11,14,16H2,1-4H3,(H,30,33)/t21-,27+/m0/s1
InChIKeyHENXIDVHBGVCMK-KDYSTLNUSA-N
MW477.61 g/mol
LogP4.47
Rot. Bonds10

About (2R)-N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide

(2R)-N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide (PubChem CID 52813800) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is (2R)-N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
PubChem CID52813800
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name(2R)-N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
SMILESCCOc1ccc([C@H](CNC(=O)[C@@H](C(C)C)N2CCCC2=O)c2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C28H35N3O4/c1-5-35-24-13-12-19(15-25(24)34-4)21(22-17-29-23-10-7-6-9-20(22)23)16-30-28(33)27(18(2)3)31-14-8-11-26(31)32/h6-7,9-10,12-13,15,17-18,21,27,29H,5,8,11,14,16H2,1-4H3,(H,30,33)/t21-,27+/m0/s1
InChIKeyHENXIDVHBGVCMK-KDYSTLNUSA-N
XLogP4.47
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
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4-ethoxy-N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methoxybenzamide
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N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119692889
N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]adamantane-1-carboxamide
CID 17013073
N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]pyrrolidine-1-sulfonamide
CID 42942257
N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 60606874
3-chloro-N-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]benzamide
CID 29204639
N-[2-[[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 26996376
1-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 47014420
1-[(2R)-2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(2-ethylphenyl)urea
CID 92876005
N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 35573472
N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 55435875

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide?
The IUPAC name of (2R)-N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide (CID 52813800) is (2R)-N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide.
What is the SMILES notation for (2R)-N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide?
The canonical SMILES for (2R)-N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide is CCOc1ccc([C@H](CNC(=O)[C@@H](C(C)C)N2CCCC2=O)c2c[nH]c3ccccc23)cc1OC.
What is the InChIKey of (2R)-N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide?
The InChIKey is HENXIDVHBGVCMK-KDYSTLNUSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-5-35-24-13-12-19(15-25(24)34-4)21(22-17-29-23-10-7-6-9-20(22)23)16-30-28(33)27(18(2)3)31-14-8-11-26(31)32/h6-7,9-10,12-13,15,17-18,21,27,29H,5,8,11,14,16H2,1-4H3,(H,30,33)/t21-,27+/m0/s1.
What are the key properties of (2R)-N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide?
(2R)-N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide has a molecular weight of 477.61 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide is sourced from PubChem (CID 52813800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).