1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid

C34H38N4O4 — CID 68940388

IUPAC1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
SMILESCc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIInChI=1S/C34H38N4O4/c1-23-31(24(2)36(3)35-23)29-13-7-12-27-28(14-8-20-42-30-15-6-10-25-9-4-5-11-26(25)30)33(34(39)40)38(32(27)29)17-16-37-18-21-41-22-19-37/h4-7,9-13,15H,8,14,16-22H2,1-3H3,(H,39,40)
InChIKeyCQDRSEXLCHYADG-UHFFFAOYSA-N
MW566.70 g/mol
LogP5.85
Rot. Bonds10

About 1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid

1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid (PubChem CID 68940388) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
PubChem CID68940388
Molecular FormulaC34H38N4O4
Molecular Weight566.70 g/mol
Exact Mass566.29
IUPAC Name1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
SMILESCc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIInChI=1S/C34H38N4O4/c1-23-31(24(2)36(3)35-23)29-13-7-12-27-28(14-8-20-42-30-15-6-10-25-9-4-5-11-26(25)30)33(34(39)40)38(32(27)29)17-16-37-18-21-41-22-19-37/h4-7,9-13,15H,8,14,16-22H2,1-3H3,(H,39,40)
InChIKeyCQDRSEXLCHYADG-UHFFFAOYSA-N
XLogP5.85
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid (CID 68940388) is 1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid is Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?
The InChIKey is CQDRSEXLCHYADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-23-31(24(2)36(3)35-23)29-13-7-12-27-28(14-8-20-42-30-15-6-10-25-9-4-5-11-26(25)30)33(34(39)40)38(32(27)29)17-16-37-18-21-41-22-19-37/h4-7,9-13,15H,8,14,16-22H2,1-3H3,(H,39,40).
What are the key properties of 1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?
1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid has a molecular weight of 566.70 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid is sourced from PubChem (CID 68940388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).