5-(3,3-dimethylbutanoylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2-carboxylic acid

C20H23N3O3S — CID 23573405

IUPAC5-(3,3-dimethylbutanoylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2-carboxylic acid
SMILESCc1nc(Cn2c(C(=O)O)cc3cc(NC(=O)CC(C)(C)C)ccc32)cs1
InChIInChI=1S/C20H23N3O3S/c1-12-21-15(11-27-12)10-23-16-6-5-14(22-18(24)9-20(2,3)4)7-13(16)8-17(23)19(25)26/h5-8,11H,9-10H2,1-4H3,(H,22,24)(H,25,26)
InChIKeyZZJADMMTTLPHHG-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.53
Rot. Bonds5

About 5-(3,3-dimethylbutanoylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2-carboxylic acid

5-(3,3-dimethylbutanoylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2-carboxylic acid (PubChem CID 23573405) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 5-(3,3-dimethylbutanoylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,3-dimethylbutanoylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2-carboxylic acid
PubChem CID23573405
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name5-(3,3-dimethylbutanoylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2-carboxylic acid
SMILESCc1nc(Cn2c(C(=O)O)cc3cc(NC(=O)CC(C)(C)C)ccc32)cs1
InChIInChI=1S/C20H23N3O3S/c1-12-21-15(11-27-12)10-23-16-6-5-14(22-18(24)9-20(2,3)4)7-13(16)8-17(23)19(25)26/h5-8,11H,9-10H2,1-4H3,(H,22,24)(H,25,26)
InChIKeyZZJADMMTTLPHHG-UHFFFAOYSA-N
XLogP4.53
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutanoylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylbutanoylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2-carboxylic acid (CID 23573405) is 5-(3,3-dimethylbutanoylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylbutanoylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylbutanoylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2-carboxylic acid is Cc1nc(Cn2c(C(=O)O)cc3cc(NC(=O)CC(C)(C)C)ccc32)cs1.
What is the InChIKey of 5-(3,3-dimethylbutanoylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2-carboxylic acid?
The InChIKey is ZZJADMMTTLPHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-12-21-15(11-27-12)10-23-16-6-5-14(22-18(24)9-20(2,3)4)7-13(16)8-17(23)19(25)26/h5-8,11H,9-10H2,1-4H3,(H,22,24)(H,25,26).
What are the key properties of 5-(3,3-dimethylbutanoylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2-carboxylic acid?
5-(3,3-dimethylbutanoylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2-carboxylic acid has a molecular weight of 385.49 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutanoylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 23573405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).