methyl 1,2-dimethyl-7-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate

C18H21N3O2 — CID 171476940

IUPACmethyl 1,2-dimethyl-7-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate
SMILESCOC(=O)c1c(C)n(C)c2c(-c3cnn(C(C)C)c3)cccc12
InChIInChI=1S/C18H21N3O2/c1-11(2)21-10-13(9-19-21)14-7-6-8-15-16(18(22)23-5)12(3)20(4)17(14)15/h6-11H,1-5H3
InChIKeyMHQBJGVBYLXWEW-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.72
Rot. Bonds3

About methyl 1,2-dimethyl-7-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate

methyl 1,2-dimethyl-7-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate (PubChem CID 171476940) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is methyl 1,2-dimethyl-7-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,2-dimethyl-7-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate
PubChem CID171476940
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Namemethyl 1,2-dimethyl-7-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate
SMILESCOC(=O)c1c(C)n(C)c2c(-c3cnn(C(C)C)c3)cccc12
InChIInChI=1S/C18H21N3O2/c1-11(2)21-10-13(9-19-21)14-7-6-8-15-16(18(22)23-5)12(3)20(4)17(14)15/h6-11H,1-5H3
InChIKeyMHQBJGVBYLXWEW-UHFFFAOYSA-N
XLogP3.72
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1,2-dimethyl-7-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate?
The IUPAC name of methyl 1,2-dimethyl-7-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate (CID 171476940) is methyl 1,2-dimethyl-7-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate.
What is the SMILES notation for methyl 1,2-dimethyl-7-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate?
The canonical SMILES for methyl 1,2-dimethyl-7-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate is COC(=O)c1c(C)n(C)c2c(-c3cnn(C(C)C)c3)cccc12.
What is the InChIKey of methyl 1,2-dimethyl-7-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate?
The InChIKey is MHQBJGVBYLXWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-11(2)21-10-13(9-19-21)14-7-6-8-15-16(18(22)23-5)12(3)20(4)17(14)15/h6-11H,1-5H3.
What are the key properties of methyl 1,2-dimethyl-7-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate?
methyl 1,2-dimethyl-7-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate has a molecular weight of 311.39 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2-dimethyl-7-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate is sourced from PubChem (CID 171476940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).