1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid

C16H17N3O3 — CID 159007236

IUPAC1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid
SMILESCc1nnc(Cn2c(C(=O)O)cc3cccc(C(C)C)c32)o1
InChIInChI=1S/C16H17N3O3/c1-9(2)12-6-4-5-11-7-13(16(20)21)19(15(11)12)8-14-18-17-10(3)22-14/h4-7,9H,8H2,1-3H3,(H,20,21)
InChIKeyAIRKKOVKBXULFH-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.20
Rot. Bonds4

About 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid

1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid (PubChem CID 159007236) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid
PubChem CID159007236
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid
SMILESCc1nnc(Cn2c(C(=O)O)cc3cccc(C(C)C)c32)o1
InChIInChI=1S/C16H17N3O3/c1-9(2)12-6-4-5-11-7-13(16(20)21)19(15(11)12)8-14-18-17-10(3)22-14/h4-7,9H,8H2,1-3H3,(H,20,21)
InChIKeyAIRKKOVKBXULFH-UHFFFAOYSA-N
XLogP3.20
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid?
The IUPAC name of 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid (CID 159007236) is 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid.
What is the SMILES notation for 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid?
The canonical SMILES for 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid is Cc1nnc(Cn2c(C(=O)O)cc3cccc(C(C)C)c32)o1.
What is the InChIKey of 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid?
The InChIKey is AIRKKOVKBXULFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-9(2)12-6-4-5-11-7-13(16(20)21)19(15(11)12)8-14-18-17-10(3)22-14/h4-7,9H,8H2,1-3H3,(H,20,21).
What are the key properties of 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid?
1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid is sourced from PubChem (CID 159007236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).