1,2-dimethyl-7-[1-(2-methylpropyl)pyrazol-4-yl]indole-3-carboxylic acid

C18H21N3O2 — CID 171476976

IUPAC1,2-dimethyl-7-[1-(2-methylpropyl)pyrazol-4-yl]indole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2cccc(-c3cnn(CC(C)C)c3)c2n1C
InChIInChI=1S/C18H21N3O2/c1-11(2)9-21-10-13(8-19-21)14-6-5-7-15-16(18(22)23)12(3)20(4)17(14)15/h5-8,10-11H,9H2,1-4H3,(H,22,23)
InChIKeyQCADVFGPIDWONM-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.70
Rot. Bonds4

About 1,2-dimethyl-7-[1-(2-methylpropyl)pyrazol-4-yl]indole-3-carboxylic acid

1,2-dimethyl-7-[1-(2-methylpropyl)pyrazol-4-yl]indole-3-carboxylic acid (PubChem CID 171476976) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 1,2-dimethyl-7-[1-(2-methylpropyl)pyrazol-4-yl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1,2-dimethyl-7-[1-(2-methylpropyl)pyrazol-4-yl]indole-3-carboxylic acid
PubChem CID171476976
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name1,2-dimethyl-7-[1-(2-methylpropyl)pyrazol-4-yl]indole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2cccc(-c3cnn(CC(C)C)c3)c2n1C
InChIInChI=1S/C18H21N3O2/c1-11(2)9-21-10-13(8-19-21)14-6-5-7-15-16(18(22)23)12(3)20(4)17(14)15/h5-8,10-11H,9H2,1-4H3,(H,22,23)
InChIKeyQCADVFGPIDWONM-UHFFFAOYSA-N
XLogP3.70
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-7-[1-(2-methylpropyl)pyrazol-4-yl]indole-3-carboxylic acid?
The IUPAC name of 1,2-dimethyl-7-[1-(2-methylpropyl)pyrazol-4-yl]indole-3-carboxylic acid (CID 171476976) is 1,2-dimethyl-7-[1-(2-methylpropyl)pyrazol-4-yl]indole-3-carboxylic acid.
What is the SMILES notation for 1,2-dimethyl-7-[1-(2-methylpropyl)pyrazol-4-yl]indole-3-carboxylic acid?
The canonical SMILES for 1,2-dimethyl-7-[1-(2-methylpropyl)pyrazol-4-yl]indole-3-carboxylic acid is Cc1c(C(=O)O)c2cccc(-c3cnn(CC(C)C)c3)c2n1C.
What is the InChIKey of 1,2-dimethyl-7-[1-(2-methylpropyl)pyrazol-4-yl]indole-3-carboxylic acid?
The InChIKey is QCADVFGPIDWONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-11(2)9-21-10-13(8-19-21)14-6-5-7-15-16(18(22)23)12(3)20(4)17(14)15/h5-8,10-11H,9H2,1-4H3,(H,22,23).
What are the key properties of 1,2-dimethyl-7-[1-(2-methylpropyl)pyrazol-4-yl]indole-3-carboxylic acid?
1,2-dimethyl-7-[1-(2-methylpropyl)pyrazol-4-yl]indole-3-carboxylic acid has a molecular weight of 311.39 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-7-[1-(2-methylpropyl)pyrazol-4-yl]indole-3-carboxylic acid is sourced from PubChem (CID 171476976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).