7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

C27H25N3O3 — CID 138393391

IUPAC7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
SMILESCc1n[nH]c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12
InChIInChI=1S/C27H25N3O3/c1-16-24(17(2)30-29-16)22-12-6-11-20-21(26(27(31)32)28-25(20)22)13-7-15-33-23-14-5-9-18-8-3-4-10-19(18)23/h3-6,8-12,14,28H,7,13,15H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyMXUJPYKOCHOAAY-UHFFFAOYSA-N
MW439.52 g/mol
LogP6.04
Rot. Bonds7

About 7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (PubChem CID 138393391) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
PubChem CID138393391
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
SMILESCc1n[nH]c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12
InChIInChI=1S/C27H25N3O3/c1-16-24(17(2)30-29-16)22-12-6-11-20-21(26(27(31)32)28-25(20)22)13-7-15-33-23-14-5-9-18-8-3-4-10-19(18)23/h3-6,8-12,14,28H,7,13,15H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyMXUJPYKOCHOAAY-UHFFFAOYSA-N
XLogP6.04
TPSA91.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (CID 138393391) is 7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is Cc1n[nH]c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12.
What is the InChIKey of 7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
The InChIKey is MXUJPYKOCHOAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-16-24(17(2)30-29-16)22-12-6-11-20-21(26(27(31)32)28-25(20)22)13-7-15-33-23-14-5-9-18-8-3-4-10-19(18)23/h3-6,8-12,14,28H,7,13,15H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid has a molecular weight of 439.52 g/mol, XLogP of 6.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 138393391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).