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

C19H23N3O3 — CID 157180375

IUPAC2-[1-(dimethylamino)-3-methylbutyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid
SMILESCC(C)CC(c1nc(C(=O)O)c(-c2c[nH]c3ccccc23)o1)N(C)C
InChIInChI=1S/C19H23N3O3/c1-11(2)9-15(22(3)4)18-21-16(19(23)24)17(25-18)13-10-20-14-8-6-5-7-12(13)14/h5-8,10-11,15,20H,9H2,1-4H3,(H,23,24)
InChIKeyWSCVZYSXKAQFIV-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.17
Rot. Bonds6

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

2-[1-(dimethylamino)-3-methylbutyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid (PubChem CID 157180375) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[1-(dimethylamino)-3-methylbutyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(dimethylamino)-3-methylbutyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid
PubChem CID157180375
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name2-[1-(dimethylamino)-3-methylbutyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid
SMILESCC(C)CC(c1nc(C(=O)O)c(-c2c[nH]c3ccccc23)o1)N(C)C
InChIInChI=1S/C19H23N3O3/c1-11(2)9-15(22(3)4)18-21-16(19(23)24)17(25-18)13-10-20-14-8-6-5-7-12(13)14/h5-8,10-11,15,20H,9H2,1-4H3,(H,23,24)
InChIKeyWSCVZYSXKAQFIV-UHFFFAOYSA-N
XLogP4.17
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R,3R)-1-(dimethylamino)-3-methylpentyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid
CID 10689568
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
(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
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
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
4-(dimethylamino)-4-(1H-indol-3-yl)-2-methylbutanoic acid
CID 116908267
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
methyl 5-(1H-indol-3-yl)-2-[2-methyl-1-[[2-(3-methylbutanoylamino)acetyl]amino]propyl]-1,3-oxazole-4-carboxylate;4-methylphenol
CID 143887896
2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-propan-2-yl-1,3-oxazole-4-carboxylic acid
CID 67778688

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)-3-methylbutyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[1-(dimethylamino)-3-methylbutyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid (CID 157180375) is 2-[1-(dimethylamino)-3-methylbutyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(dimethylamino)-3-methylbutyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(dimethylamino)-3-methylbutyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid is CC(C)CC(c1nc(C(=O)O)c(-c2c[nH]c3ccccc23)o1)N(C)C.
What is the InChIKey of 2-[1-(dimethylamino)-3-methylbutyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid?
The InChIKey is WSCVZYSXKAQFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-11(2)9-15(22(3)4)18-21-16(19(23)24)17(25-18)13-10-20-14-8-6-5-7-12(13)14/h5-8,10-11,15,20H,9H2,1-4H3,(H,23,24).
What are the key properties of 2-[1-(dimethylamino)-3-methylbutyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid?
2-[1-(dimethylamino)-3-methylbutyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)-3-methylbutyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 157180375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).