3-(4-ethyl-6-methylindazol-1-yl)benzoic acid;N-(2,4,6-trimethylphenyl)sulfanylpropan-1-amine

C29H35N3O2S — CID 143816577

IUPAC3-(4-ethyl-6-methylindazol-1-yl)benzoic acid;N-(2,4,6-trimethylphenyl)sulfanylpropan-1-amine
SMILESCCCNSc1c(C)cc(C)cc1C.CCc1cc(C)cc2c1cnn2-c1cccc(C(=O)O)c1
InChIInChI=1S/C17H16N2O2.C12H19NS/c1-3-12-7-11(2)8-16-15(12)10-18-19(16)14-6-4-5-13(9-14)17(20)21;1-5-6-13-14-12-10(3)7-9(2)8-11(12)4/h4-10H,3H2,1-2H3,(H,20,21);7-8,13H,5-6H2,1-4H3
InChIKeyMZZUGSQBPWFJPX-UHFFFAOYSA-N
MW489.69 g/mol
LogP7.21
Rot. Bonds7

About 3-(4-ethyl-6-methylindazol-1-yl)benzoic acid;N-(2,4,6-trimethylphenyl)sulfanylpropan-1-amine

3-(4-ethyl-6-methylindazol-1-yl)benzoic acid;N-(2,4,6-trimethylphenyl)sulfanylpropan-1-amine (PubChem CID 143816577) has the molecular formula C29H35N3O2S and a molecular weight of 489.69 g/mol. Its IUPAC name is 3-(4-ethyl-6-methylindazol-1-yl)benzoic acid;N-(2,4,6-trimethylphenyl)sulfanylpropan-1-amine.

Molecular Properties

Compound Name3-(4-ethyl-6-methylindazol-1-yl)benzoic acid;N-(2,4,6-trimethylphenyl)sulfanylpropan-1-amine
PubChem CID143816577
Molecular FormulaC29H35N3O2S
Molecular Weight489.69 g/mol
Exact Mass489.24
IUPAC Name3-(4-ethyl-6-methylindazol-1-yl)benzoic acid;N-(2,4,6-trimethylphenyl)sulfanylpropan-1-amine
SMILESCCCNSc1c(C)cc(C)cc1C.CCc1cc(C)cc2c1cnn2-c1cccc(C(=O)O)c1
InChIInChI=1S/C17H16N2O2.C12H19NS/c1-3-12-7-11(2)8-16-15(12)10-18-19(16)14-6-4-5-13(9-14)17(20)21;1-5-6-13-14-12-10(3)7-9(2)8-11(12)4/h4-10H,3H2,1-2H3,(H,20,21);7-8,13H,5-6H2,1-4H3
InChIKeyMZZUGSQBPWFJPX-UHFFFAOYSA-N
XLogP7.21
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.69
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-6-methylindazol-1-yl)benzoic acid;N-(2,4,6-trimethylphenyl)sulfanylpropan-1-amine?
The IUPAC name of 3-(4-ethyl-6-methylindazol-1-yl)benzoic acid;N-(2,4,6-trimethylphenyl)sulfanylpropan-1-amine (CID 143816577) is 3-(4-ethyl-6-methylindazol-1-yl)benzoic acid;N-(2,4,6-trimethylphenyl)sulfanylpropan-1-amine.
What is the SMILES notation for 3-(4-ethyl-6-methylindazol-1-yl)benzoic acid;N-(2,4,6-trimethylphenyl)sulfanylpropan-1-amine?
The canonical SMILES for 3-(4-ethyl-6-methylindazol-1-yl)benzoic acid;N-(2,4,6-trimethylphenyl)sulfanylpropan-1-amine is CCCNSc1c(C)cc(C)cc1C.CCc1cc(C)cc2c1cnn2-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(4-ethyl-6-methylindazol-1-yl)benzoic acid;N-(2,4,6-trimethylphenyl)sulfanylpropan-1-amine?
The InChIKey is MZZUGSQBPWFJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2.C12H19NS/c1-3-12-7-11(2)8-16-15(12)10-18-19(16)14-6-4-5-13(9-14)17(20)21;1-5-6-13-14-12-10(3)7-9(2)8-11(12)4/h4-10H,3H2,1-2H3,(H,20,21);7-8,13H,5-6H2,1-4H3.
What are the key properties of 3-(4-ethyl-6-methylindazol-1-yl)benzoic acid;N-(2,4,6-trimethylphenyl)sulfanylpropan-1-amine?
3-(4-ethyl-6-methylindazol-1-yl)benzoic acid;N-(2,4,6-trimethylphenyl)sulfanylpropan-1-amine has a molecular weight of 489.69 g/mol, XLogP of 7.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-6-methylindazol-1-yl)benzoic acid;N-(2,4,6-trimethylphenyl)sulfanylpropan-1-amine is sourced from PubChem (CID 143816577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).