N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(3-phenylmethoxyphenyl)propanamide

C42H43N3O2 — CID 42774847

IUPACN-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(3-phenylmethoxyphenyl)propanamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)CC(c1cccc(OCc2ccccc2)c1)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C42H43N3O2/c1-43(2)25-26-44(29-33-15-6-3-7-16-33)42(46)28-39(36-21-14-22-37(27-36)47-32-35-19-10-5-11-20-35)40-31-45(30-34-17-8-4-9-18-34)41-24-13-12-23-38(40)41/h3-24,27,31,39H,25-26,28-30,32H2,1-2H3
InChIKeyWGMUDHYKOHSAKL-UHFFFAOYSA-N
MW621.83 g/mol
LogP8.38
Rot. Bonds14

About N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(3-phenylmethoxyphenyl)propanamide

N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(3-phenylmethoxyphenyl)propanamide (PubChem CID 42774847) has the molecular formula C42H43N3O2 and a molecular weight of 621.83 g/mol. Its IUPAC name is N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(3-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(3-phenylmethoxyphenyl)propanamide
PubChem CID42774847
Molecular FormulaC42H43N3O2
Molecular Weight621.83 g/mol
Exact Mass621.34
IUPAC NameN-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(3-phenylmethoxyphenyl)propanamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)CC(c1cccc(OCc2ccccc2)c1)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C42H43N3O2/c1-43(2)25-26-44(29-33-15-6-3-7-16-33)42(46)28-39(36-21-14-22-37(27-36)47-32-35-19-10-5-11-20-35)40-31-45(30-34-17-8-4-9-18-34)41-24-13-12-23-38(40)41/h3-24,27,31,39H,25-26,28-30,32H2,1-2H3
InChIKeyWGMUDHYKOHSAKL-UHFFFAOYSA-N
XLogP8.38
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.83
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)propanamide
CID 4299121
(3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1-ethylindol-3-yl)-3-(3-methylphenyl)propanamide
CID 93120105
(3R)-N-(furan-2-ylmethyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)propanamide
CID 98443576
3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(2-pyridin-2-ylethyl)propanamide
CID 90488621
N-ethoxy-3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)propanamide
CID 4674943
(3S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)propan-1-one
CID 99668457
(3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93052046
(3S)-3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93064354
N-benzyl-N-[2-(dimethylamino)ethyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 3545948
(3R)-N-[2-(dimethylamino)ethyl]-3-(1-ethylindol-3-yl)-3-(3-phenoxyphenyl)propanamide
CID 93119955
methyl (4S)-4-(1-benzylindol-3-yl)-2-oxo-4-phenylbutanoate
CID 134944904
(3S)-3-(1-benzylindol-3-yl)-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)propanamide
CID 98412228

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(3-phenylmethoxyphenyl)propanamide?
The IUPAC name of N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(3-phenylmethoxyphenyl)propanamide (CID 42774847) is N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(3-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(3-phenylmethoxyphenyl)propanamide?
The canonical SMILES for N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(3-phenylmethoxyphenyl)propanamide is CN(C)CCN(Cc1ccccc1)C(=O)CC(c1cccc(OCc2ccccc2)c1)c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(3-phenylmethoxyphenyl)propanamide?
The InChIKey is WGMUDHYKOHSAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N3O2/c1-43(2)25-26-44(29-33-15-6-3-7-16-33)42(46)28-39(36-21-14-22-37(27-36)47-32-35-19-10-5-11-20-35)40-31-45(30-34-17-8-4-9-18-34)41-24-13-12-23-38(40)41/h3-24,27,31,39H,25-26,28-30,32H2,1-2H3.
What are the key properties of N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(3-phenylmethoxyphenyl)propanamide?
N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(3-phenylmethoxyphenyl)propanamide has a molecular weight of 621.83 g/mol, XLogP of 8.38, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(3-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 42774847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).