2-(dimethylamino)-5-[2-(1-methylindol-3-yl)propan-2-yl]-4-oxo-1,3-oxazole-5-carboxylic acid

C18H21N3O4 — CID 59928344

IUPAC2-(dimethylamino)-5-[2-(1-methylindol-3-yl)propan-2-yl]-4-oxo-1,3-oxazole-5-carboxylic acid
SMILESCN(C)C1=NC(=O)C(C(=O)O)(C(C)(C)c2cn(C)c3ccccc23)O1
InChIInChI=1S/C18H21N3O4/c1-17(2,12-10-21(5)13-9-7-6-8-11(12)13)18(15(23)24)14(22)19-16(25-18)20(3)4/h6-10H,1-5H3,(H,23,24)
InChIKeyMSVWJYWQMNGEJO-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.75
Rot. Bonds3

About 2-(dimethylamino)-5-[2-(1-methylindol-3-yl)propan-2-yl]-4-oxo-1,3-oxazole-5-carboxylic acid

2-(dimethylamino)-5-[2-(1-methylindol-3-yl)propan-2-yl]-4-oxo-1,3-oxazole-5-carboxylic acid (PubChem CID 59928344) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-(dimethylamino)-5-[2-(1-methylindol-3-yl)propan-2-yl]-4-oxo-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(dimethylamino)-5-[2-(1-methylindol-3-yl)propan-2-yl]-4-oxo-1,3-oxazole-5-carboxylic acid
PubChem CID59928344
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-(dimethylamino)-5-[2-(1-methylindol-3-yl)propan-2-yl]-4-oxo-1,3-oxazole-5-carboxylic acid
SMILESCN(C)C1=NC(=O)C(C(=O)O)(C(C)(C)c2cn(C)c3ccccc23)O1
InChIInChI=1S/C18H21N3O4/c1-17(2,12-10-21(5)13-9-7-6-8-11(12)13)18(15(23)24)14(22)19-16(25-18)20(3)4/h6-10H,1-5H3,(H,23,24)
InChIKeyMSVWJYWQMNGEJO-UHFFFAOYSA-N
XLogP1.75
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(1-methylindol-3-yl)propaneperoxoic acid
CID 22943029
3-[1,1-bis(1-methylindol-3-yl)ethyl]-1-methylindole
CID 13205591
4-methyl-4-(1-methylindol-3-yl)pentan-2-one
CID 12015252
(4R)-4-[[(2R)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid
CID 59426801
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 5352092
[2-methyl-2-(1-methylindol-3-yl)propyl]urea
CID 19756239
2-chloro-N-[2-(1-methylindol-3-yl)propan-2-yl]acetamide
CID 116829549
(E)-2-methyl-5-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]pent-2-enoic acid
CID 143023486
2,2-dimethyl-3-(1-methylindol-3-yl)-3-oxopropanoic acid
CID 116918097
(E)-2,5-dimethyl-4-[methyl-[(2R)-3-methyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid
CID 58649964
4-[methyl-(1-methylindole-3-carbonyl)amino]butanoic acid
CID 43360106
1-methyl-1-(1-methylindol-3-yl)urea
CID 115168227

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-5-[2-(1-methylindol-3-yl)propan-2-yl]-4-oxo-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(dimethylamino)-5-[2-(1-methylindol-3-yl)propan-2-yl]-4-oxo-1,3-oxazole-5-carboxylic acid (CID 59928344) is 2-(dimethylamino)-5-[2-(1-methylindol-3-yl)propan-2-yl]-4-oxo-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(dimethylamino)-5-[2-(1-methylindol-3-yl)propan-2-yl]-4-oxo-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(dimethylamino)-5-[2-(1-methylindol-3-yl)propan-2-yl]-4-oxo-1,3-oxazole-5-carboxylic acid is CN(C)C1=NC(=O)C(C(=O)O)(C(C)(C)c2cn(C)c3ccccc23)O1.
What is the InChIKey of 2-(dimethylamino)-5-[2-(1-methylindol-3-yl)propan-2-yl]-4-oxo-1,3-oxazole-5-carboxylic acid?
The InChIKey is MSVWJYWQMNGEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-17(2,12-10-21(5)13-9-7-6-8-11(12)13)18(15(23)24)14(22)19-16(25-18)20(3)4/h6-10H,1-5H3,(H,23,24).
What are the key properties of 2-(dimethylamino)-5-[2-(1-methylindol-3-yl)propan-2-yl]-4-oxo-1,3-oxazole-5-carboxylic acid?
2-(dimethylamino)-5-[2-(1-methylindol-3-yl)propan-2-yl]-4-oxo-1,3-oxazole-5-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-5-[2-(1-methylindol-3-yl)propan-2-yl]-4-oxo-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 59928344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).