7-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-indole-2-carboxylic acid

C22H21N3O2 — CID 129187494

IUPAC7-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-indole-2-carboxylic acid
SMILESCC(C)c1cccc2c(-c3ccc(Cn4cccn4)cc3)c(C(=O)O)[nH]c12
InChIInChI=1S/C22H21N3O2/c1-14(2)17-5-3-6-18-19(21(22(26)27)24-20(17)18)16-9-7-15(8-10-16)13-25-12-4-11-23-25/h3-12,14,24H,13H2,1-2H3,(H,26,27)
InChIKeyYRQGZPDSSRKWSW-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.90
Rot. Bonds5

About 7-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-indole-2-carboxylic acid

7-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-indole-2-carboxylic acid (PubChem CID 129187494) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 7-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-indole-2-carboxylic acid
PubChem CID129187494
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name7-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-indole-2-carboxylic acid
SMILESCC(C)c1cccc2c(-c3ccc(Cn4cccn4)cc3)c(C(=O)O)[nH]c12
InChIInChI=1S/C22H21N3O2/c1-14(2)17-5-3-6-18-19(21(22(26)27)24-20(17)18)16-9-7-15(8-10-16)13-25-12-4-11-23-25/h3-12,14,24H,13H2,1-2H3,(H,26,27)
InChIKeyYRQGZPDSSRKWSW-UHFFFAOYSA-N
XLogP4.90
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 7-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-indole-2-carboxylic acid (CID 129187494) is 7-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-indole-2-carboxylic acid is CC(C)c1cccc2c(-c3ccc(Cn4cccn4)cc3)c(C(=O)O)[nH]c12.
What is the InChIKey of 7-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The InChIKey is YRQGZPDSSRKWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-14(2)17-5-3-6-18-19(21(22(26)27)24-20(17)18)16-9-7-15(8-10-16)13-25-12-4-11-23-25/h3-12,14,24H,13H2,1-2H3,(H,26,27).
What are the key properties of 7-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-indole-2-carboxylic acid?
7-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-indole-2-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 129187494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).