2-[5-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]indol-1-yl]acetic acid

C22H28N4O3 — CID 119235395

IUPAC2-[5-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]indol-1-yl]acetic acid
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)Nc1ccc2c(ccn2CC(=O)O)c1
InChIInChI=1S/C22H28N4O3/c1-14(2)12-26-16(4)19(15(3)24-26)6-8-21(27)23-18-5-7-20-17(11-18)9-10-25(20)13-22(28)29/h5,7,9-11,14H,6,8,12-13H2,1-4H3,(H,23,27)(H,28,29)
InChIKeyDRGUMGDTXLKHNK-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.77
Rot. Bonds8

About 2-[5-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]indol-1-yl]acetic acid

2-[5-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]indol-1-yl]acetic acid (PubChem CID 119235395) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[5-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]indol-1-yl]acetic acid
PubChem CID119235395
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-[5-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]indol-1-yl]acetic acid
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)Nc1ccc2c(ccn2CC(=O)O)c1
InChIInChI=1S/C22H28N4O3/c1-14(2)12-26-16(4)19(15(3)24-26)6-8-21(27)23-18-5-7-20-17(11-18)9-10-25(20)13-22(28)29/h5,7,9-11,14H,6,8,12-13H2,1-4H3,(H,23,27)(H,28,29)
InChIKeyDRGUMGDTXLKHNK-UHFFFAOYSA-N
XLogP3.77
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]indol-1-yl]acetic acid (CID 119235395) is 2-[5-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]indol-1-yl]acetic acid is Cc1nn(CC(C)C)c(C)c1CCC(=O)Nc1ccc2c(ccn2CC(=O)O)c1.
What is the InChIKey of 2-[5-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]indol-1-yl]acetic acid?
The InChIKey is DRGUMGDTXLKHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-14(2)12-26-16(4)19(15(3)24-26)6-8-21(27)23-18-5-7-20-17(11-18)9-10-25(20)13-22(28)29/h5,7,9-11,14H,6,8,12-13H2,1-4H3,(H,23,27)(H,28,29).
What are the key properties of 2-[5-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]indol-1-yl]acetic acid?
2-[5-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]indol-1-yl]acetic acid has a molecular weight of 396.49 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]indol-1-yl]acetic acid is sourced from PubChem (CID 119235395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).