N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propanamide

C35H36N2O4 — CID 42774825

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propanamide
SMILESCOc1ccc(CCN(C)C(=O)CC(c2cccc(Oc3ccccc3)c2)c2cn(C)c3ccccc23)cc1OC
InChIInChI=1S/C35H36N2O4/c1-36(20-19-25-17-18-33(39-3)34(21-25)40-4)35(38)23-30(31-24-37(2)32-16-9-8-15-29(31)32)26-11-10-14-28(22-26)41-27-12-6-5-7-13-27/h5-18,21-22,24,30H,19-20,23H2,1-4H3
InChIKeyNUJRXYRFQMOJML-UHFFFAOYSA-N
MW548.68 g/mol
LogP7.21
Rot. Bonds11

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propanamide (PubChem CID 42774825) has the molecular formula C35H36N2O4 and a molecular weight of 548.68 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propanamide
PubChem CID42774825
Molecular FormulaC35H36N2O4
Molecular Weight548.68 g/mol
Exact Mass548.27
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propanamide
SMILESCOc1ccc(CCN(C)C(=O)CC(c2cccc(Oc3ccccc3)c2)c2cn(C)c3ccccc23)cc1OC
InChIInChI=1S/C35H36N2O4/c1-36(20-19-25-17-18-33(39-3)34(21-25)40-4)35(38)23-30(31-24-37(2)32-16-9-8-15-29(31)32)26-11-10-14-28(22-26)41-27-12-6-5-7-13-27/h5-18,21-22,24,30H,19-20,23H2,1-4H3
InChIKeyNUJRXYRFQMOJML-UHFFFAOYSA-N
XLogP7.21
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)-N-methyl-3-(3-phenoxyphenyl)propanamide
CID 4997248
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)-N-methylpropanamide
CID 42802354
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propan-1-one
CID 4689798
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenoxybenzamide
CID 9468502
(3S)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-3-yl)propanamide
CID 93122532
(3S)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 93122462
3-[3-(4-chlorophenoxy)phenyl]-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285652
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(7-methylimidazo[1,2-a]pyridin-3-yl)-3-phenylpropanamide
CID 4119452
(3R)-N-[2-(dimethylamino)ethyl]-3-(1-ethylindol-3-yl)-3-(3-phenoxyphenyl)propanamide
CID 93119955
N-ethoxy-3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)propanamide
CID 4674943
3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-(1-methylindol-3-yl)propan-1-one
CID 83285658
3-(3,5-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-3-(1-methylindol-3-yl)propanamide
CID 42774682

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propanamide (CID 42774825) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propanamide is COc1ccc(CCN(C)C(=O)CC(c2cccc(Oc3ccccc3)c2)c2cn(C)c3ccccc23)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propanamide?
The InChIKey is NUJRXYRFQMOJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O4/c1-36(20-19-25-17-18-33(39-3)34(21-25)40-4)35(38)23-30(31-24-37(2)32-16-9-8-15-29(31)32)26-11-10-14-28(22-26)41-27-12-6-5-7-13-27/h5-18,21-22,24,30H,19-20,23H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propanamide has a molecular weight of 548.68 g/mol, XLogP of 7.21, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propanamide is sourced from PubChem (CID 42774825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).