3-[3-[[(1R)-1-(1H-indol-4-yl)ethyl]carbamoyl]-N,4-dimethylanilino]azetidine-1-carboxylic acid

C23H26N4O3 — CID 174234532

IUPAC3-[3-[[(1R)-1-(1H-indol-4-yl)ethyl]carbamoyl]-N,4-dimethylanilino]azetidine-1-carboxylic acid
SMILESCc1ccc(N(C)C2CN(C(=O)O)C2)cc1C(=O)N[C@H](C)c1cccc2[nH]ccc12
InChIInChI=1S/C23H26N4O3/c1-14-7-8-16(26(3)17-12-27(13-17)23(29)30)11-20(14)22(28)25-15(2)18-5-4-6-21-19(18)9-10-24-21/h4-11,15,17,24H,12-13H2,1-3H3,(H,25,28)(H,29,30)/t15-/m1/s1
InChIKeyIYSSQXOVYNOFFL-OAHLLOKOSA-N
MW406.49 g/mol
LogP3.77
Rot. Bonds5

About 3-[3-[[(1R)-1-(1H-indol-4-yl)ethyl]carbamoyl]-N,4-dimethylanilino]azetidine-1-carboxylic acid

3-[3-[[(1R)-1-(1H-indol-4-yl)ethyl]carbamoyl]-N,4-dimethylanilino]azetidine-1-carboxylic acid (PubChem CID 174234532) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[3-[[(1R)-1-(1H-indol-4-yl)ethyl]carbamoyl]-N,4-dimethylanilino]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[[(1R)-1-(1H-indol-4-yl)ethyl]carbamoyl]-N,4-dimethylanilino]azetidine-1-carboxylic acid
PubChem CID174234532
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name3-[3-[[(1R)-1-(1H-indol-4-yl)ethyl]carbamoyl]-N,4-dimethylanilino]azetidine-1-carboxylic acid
SMILESCc1ccc(N(C)C2CN(C(=O)O)C2)cc1C(=O)N[C@H](C)c1cccc2[nH]ccc12
InChIInChI=1S/C23H26N4O3/c1-14-7-8-16(26(3)17-12-27(13-17)23(29)30)11-20(14)22(28)25-15(2)18-5-4-6-21-19(18)9-10-24-21/h4-11,15,17,24H,12-13H2,1-3H3,(H,25,28)(H,29,30)/t15-/m1/s1
InChIKeyIYSSQXOVYNOFFL-OAHLLOKOSA-N
XLogP3.77
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[3-[[(1R)-1-(1H-indol-4-yl)ethyl]carbamoyl]-N,4-dimethylanilino]azetidine-1-carboxylic acid with MolForge

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Related Compounds

5-[azetidin-3-yl(methyl)amino]-N-[(1R)-1-(9H-carbazol-4-yl)ethyl]-2-methylbenzamide
CID 156907304
5-(azetidin-3-yloxy)-N-[(1R)-1-(1H-indol-4-yl)ethyl]-2-methylbenzamide
CID 164866132
2-methyl-5-[methyl-(3-methylidenecyclopentyl)amino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;molecular hydrogen
CID 178174404
5-[azetidin-3-yl(methyl)amino]-2-methyl-N-(1-naphthalen-1-yl-2-oxobutyl)benzamide
CID 171990634
N-[(1R)-1-(5,6-didehydronaphthalen-1-yl)ethyl]-2-methyl-5-[methyl-(3-methylidenecyclopentyl)amino]benzamide;molecular hydrogen
CID 178174544
5-methyl-N-(1-naphthalen-1-ylethyl)-1H-indole-4-carboxamide
CID 174238306
3-[methyl-[1-(2-methylphenyl)ethyl]amino]azetidine-1-carboxylic acid
CID 68593627
(2S)-2-(1H-indole-4-carbonylamino)propanoic acid
CID 93286189
1-[[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 174237502
5-[hept-1-en-4-yl(methyl)amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 178174489
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-phenylbenzamide
CID 165115788
N-[1-(2-methylphenyl)ethyl]-1H-indole-3-carboxamide
CID 60659511

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(1R)-1-(1H-indol-4-yl)ethyl]carbamoyl]-N,4-dimethylanilino]azetidine-1-carboxylic acid?
The IUPAC name of 3-[3-[[(1R)-1-(1H-indol-4-yl)ethyl]carbamoyl]-N,4-dimethylanilino]azetidine-1-carboxylic acid (CID 174234532) is 3-[3-[[(1R)-1-(1H-indol-4-yl)ethyl]carbamoyl]-N,4-dimethylanilino]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[3-[[(1R)-1-(1H-indol-4-yl)ethyl]carbamoyl]-N,4-dimethylanilino]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[3-[[(1R)-1-(1H-indol-4-yl)ethyl]carbamoyl]-N,4-dimethylanilino]azetidine-1-carboxylic acid is Cc1ccc(N(C)C2CN(C(=O)O)C2)cc1C(=O)N[C@H](C)c1cccc2[nH]ccc12.
What is the InChIKey of 3-[3-[[(1R)-1-(1H-indol-4-yl)ethyl]carbamoyl]-N,4-dimethylanilino]azetidine-1-carboxylic acid?
The InChIKey is IYSSQXOVYNOFFL-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-14-7-8-16(26(3)17-12-27(13-17)23(29)30)11-20(14)22(28)25-15(2)18-5-4-6-21-19(18)9-10-24-21/h4-11,15,17,24H,12-13H2,1-3H3,(H,25,28)(H,29,30)/t15-/m1/s1.
What are the key properties of 3-[3-[[(1R)-1-(1H-indol-4-yl)ethyl]carbamoyl]-N,4-dimethylanilino]azetidine-1-carboxylic acid?
3-[3-[[(1R)-1-(1H-indol-4-yl)ethyl]carbamoyl]-N,4-dimethylanilino]azetidine-1-carboxylic acid has a molecular weight of 406.49 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(1R)-1-(1H-indol-4-yl)ethyl]carbamoyl]-N,4-dimethylanilino]azetidine-1-carboxylic acid is sourced from PubChem (CID 174234532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).