methyl 7-(1,3-dimethyl-5-phenylpyrazol-4-yl)-1H-indole-2-carboxylate

C21H19N3O2 — CID 68936441

IUPACmethyl 7-(1,3-dimethyl-5-phenylpyrazol-4-yl)-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2cccc(-c3c(C)nn(C)c3-c3ccccc3)c2[nH]1
InChIInChI=1S/C21H19N3O2/c1-13-18(20(24(2)23-13)14-8-5-4-6-9-14)16-11-7-10-15-12-17(21(25)26-3)22-19(15)16/h4-12,22H,1-3H3
InChIKeyDAYNMUJANHHDQM-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.33
Rot. Bonds3

About methyl 7-(1,3-dimethyl-5-phenylpyrazol-4-yl)-1H-indole-2-carboxylate

methyl 7-(1,3-dimethyl-5-phenylpyrazol-4-yl)-1H-indole-2-carboxylate (PubChem CID 68936441) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 7-(1,3-dimethyl-5-phenylpyrazol-4-yl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-(1,3-dimethyl-5-phenylpyrazol-4-yl)-1H-indole-2-carboxylate
PubChem CID68936441
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Namemethyl 7-(1,3-dimethyl-5-phenylpyrazol-4-yl)-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2cccc(-c3c(C)nn(C)c3-c3ccccc3)c2[nH]1
InChIInChI=1S/C21H19N3O2/c1-13-18(20(24(2)23-13)14-8-5-4-6-9-14)16-11-7-10-15-12-17(21(25)26-3)22-19(15)16/h4-12,22H,1-3H3
InChIKeyDAYNMUJANHHDQM-UHFFFAOYSA-N
XLogP4.33
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(1,3-dimethyl-5-phenylpyrazol-4-yl)-1H-indole-2-carboxylate?
The IUPAC name of methyl 7-(1,3-dimethyl-5-phenylpyrazol-4-yl)-1H-indole-2-carboxylate (CID 68936441) is methyl 7-(1,3-dimethyl-5-phenylpyrazol-4-yl)-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 7-(1,3-dimethyl-5-phenylpyrazol-4-yl)-1H-indole-2-carboxylate?
The canonical SMILES for methyl 7-(1,3-dimethyl-5-phenylpyrazol-4-yl)-1H-indole-2-carboxylate is COC(=O)c1cc2cccc(-c3c(C)nn(C)c3-c3ccccc3)c2[nH]1.
What is the InChIKey of methyl 7-(1,3-dimethyl-5-phenylpyrazol-4-yl)-1H-indole-2-carboxylate?
The InChIKey is DAYNMUJANHHDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-13-18(20(24(2)23-13)14-8-5-4-6-9-14)16-11-7-10-15-12-17(21(25)26-3)22-19(15)16/h4-12,22H,1-3H3.
What are the key properties of methyl 7-(1,3-dimethyl-5-phenylpyrazol-4-yl)-1H-indole-2-carboxylate?
methyl 7-(1,3-dimethyl-5-phenylpyrazol-4-yl)-1H-indole-2-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(1,3-dimethyl-5-phenylpyrazol-4-yl)-1H-indole-2-carboxylate is sourced from PubChem (CID 68936441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).