2-[(1R,3R)-1-(dimethylamino)-3-methylpentyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid

C20H25N3O3 — CID 10689568

IUPAC2-[(1R,3R)-1-(dimethylamino)-3-methylpentyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid
SMILESCC[C@@H](C)C[C@H](c1nc(C(=O)O)c(-c2c[nH]c3ccccc23)o1)N(C)C
InChIInChI=1S/C20H25N3O3/c1-5-12(2)10-16(23(3)4)19-22-17(20(24)25)18(26-19)14-11-21-15-9-7-6-8-13(14)15/h6-9,11-12,16,21H,5,10H2,1-4H3,(H,24,25)/t12-,16-/m1/s1
InChIKeyPBQNIVCBQWLBLF-MLGOLLRUSA-N
MW355.44 g/mol
LogP4.56
Rot. Bonds7

About 2-[(1R,3R)-1-(dimethylamino)-3-methylpentyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid

2-[(1R,3R)-1-(dimethylamino)-3-methylpentyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid (PubChem CID 10689568) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[(1R,3R)-1-(dimethylamino)-3-methylpentyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R,3R)-1-(dimethylamino)-3-methylpentyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid
PubChem CID10689568
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2-[(1R,3R)-1-(dimethylamino)-3-methylpentyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid
SMILESCC[C@@H](C)C[C@H](c1nc(C(=O)O)c(-c2c[nH]c3ccccc23)o1)N(C)C
InChIInChI=1S/C20H25N3O3/c1-5-12(2)10-16(23(3)4)19-22-17(20(24)25)18(26-19)14-11-21-15-9-7-6-8-13(14)15/h6-9,11-12,16,21H,5,10H2,1-4H3,(H,24,25)/t12-,16-/m1/s1
InChIKeyPBQNIVCBQWLBLF-MLGOLLRUSA-N
XLogP4.56
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1R,3R)-1-(dimethylamino)-3-methylpentyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid with MolForge

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Related Compounds

2-[1-(dimethylamino)-3-methylbutyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid
CID 157180375
(1R,3R)-1-[5-(1H-indol-3-yl)-4-methyl-1,3-oxazol-2-yl]-N,3-dimethylpentan-1-amine;2,2,2-trifluoroacetic acid
CID 90817134
(1R,3S)-1-[5-(1H-indol-3-yl)-4-methyl-1,3-oxazol-2-yl]-N,3-dimethylpentan-1-amine;2,2,2-trifluoroacetic acid
CID 91161838
benzyl 5-(1H-indol-3-yl)-2-[(1S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-oxazole-4-carboxylate
CID 10896583
2-(2-bromophenyl)-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid
CID 166521283
2-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid
CID 86048852
5-(1H-indol-3-yl)-4-methyl-2-[(3S)-3-methylpentyl]-1,3-oxazole
CID 59874886
5-(1H-indol-3-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carboxylic acid
CID 166521275
methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate
CID 70935275
4-(dimethylamino)-4-(1H-indol-3-yl)-2-methylbutanoic acid
CID 116908267
2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-phenyl-1,3-oxazole-4-carboxylic acid
CID 10603414
N-[(2R)-butan-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 7117283

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-1-(dimethylamino)-3-methylpentyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[(1R,3R)-1-(dimethylamino)-3-methylpentyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid (CID 10689568) is 2-[(1R,3R)-1-(dimethylamino)-3-methylpentyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1R,3R)-1-(dimethylamino)-3-methylpentyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[(1R,3R)-1-(dimethylamino)-3-methylpentyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid is CC[C@@H](C)C[C@H](c1nc(C(=O)O)c(-c2c[nH]c3ccccc23)o1)N(C)C.
What is the InChIKey of 2-[(1R,3R)-1-(dimethylamino)-3-methylpentyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid?
The InChIKey is PBQNIVCBQWLBLF-MLGOLLRUSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-5-12(2)10-16(23(3)4)19-22-17(20(24)25)18(26-19)14-11-21-15-9-7-6-8-13(14)15/h6-9,11-12,16,21H,5,10H2,1-4H3,(H,24,25)/t12-,16-/m1/s1.
What are the key properties of 2-[(1R,3R)-1-(dimethylamino)-3-methylpentyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid?
2-[(1R,3R)-1-(dimethylamino)-3-methylpentyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid has a molecular weight of 355.44 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-1-(dimethylamino)-3-methylpentyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 10689568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).