N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)propanamide

C35H36FN3O — CID 4299121

IUPACN-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)propanamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)CC(c1ccc(F)cc1)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C35H36FN3O/c1-37(2)21-22-38(24-27-11-5-3-6-12-27)35(40)23-32(29-17-19-30(36)20-18-29)33-26-39(25-28-13-7-4-8-14-28)34-16-10-9-15-31(33)34/h3-20,26,32H,21-25H2,1-2H3
InChIKeyXPYWADRYDBCLFS-UHFFFAOYSA-N
MW533.69 g/mol
LogP6.94
Rot. Bonds11

About N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)propanamide

N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)propanamide (PubChem CID 4299121) has the molecular formula C35H36FN3O and a molecular weight of 533.69 g/mol. Its IUPAC name is N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound NameN-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)propanamide
PubChem CID4299121
Molecular FormulaC35H36FN3O
Molecular Weight533.69 g/mol
Exact Mass533.28
IUPAC NameN-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)propanamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)CC(c1ccc(F)cc1)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C35H36FN3O/c1-37(2)21-22-38(24-27-11-5-3-6-12-27)35(40)23-32(29-17-19-30(36)20-18-29)33-26-39(25-28-13-7-4-8-14-28)34-16-10-9-15-31(33)34/h3-20,26,32H,21-25H2,1-2H3
InChIKeyXPYWADRYDBCLFS-UHFFFAOYSA-N
XLogP6.94
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.69
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(3-phenylmethoxyphenyl)propanamide
CID 42774847
(3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1-ethylindol-3-yl)-3-(3-methylphenyl)propanamide
CID 93120105
(3R)-3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93110563
(3R)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-phenylethyl)propanamide
CID 92917262
N-(2-fluorophenyl)-3-(4-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide
CID 42774253
3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-N-(furan-2-ylmethyl)propanamide
CID 4578736
(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 93114895
3-(4-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 4019115
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-phenylpropan-1-one
CID 42774287
ethyl 1-[(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoyl]piperidine-4-carboxylate
CID 93114889
(3S)-N-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide
CID 92952967
(3R)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-pentylpropanamide
CID 93002169

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)propanamide (CID 4299121) is N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)propanamide is CN(C)CCN(Cc1ccccc1)C(=O)CC(c1ccc(F)cc1)c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is XPYWADRYDBCLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN3O/c1-37(2)21-22-38(24-27-11-5-3-6-12-27)35(40)23-32(29-17-19-30(36)20-18-29)33-26-39(25-28-13-7-4-8-14-28)34-16-10-9-15-31(33)34/h3-20,26,32H,21-25H2,1-2H3.
What are the key properties of N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)propanamide?
N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 533.69 g/mol, XLogP of 6.94, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 4299121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).