3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylic acid

C22H26N2O4S — CID 24825396

IUPAC3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylic acid
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c[nH]c3cc(C(=O)O)ccc23)cc1
InChIInChI=1S/C22H26N2O4S/c1-2-3-4-5-16-6-9-19(10-7-16)29(27,28)24-13-12-18-15-23-21-14-17(22(25)26)8-11-20(18)21/h6-11,14-15,23-24H,2-5,12-13H2,1H3,(H,25,26)
InChIKeyCUKOCBHCESJXGD-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.12
Rot. Bonds10

About 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylic acid

3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylic acid (PubChem CID 24825396) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylic acid
PubChem CID24825396
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylic acid
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c[nH]c3cc(C(=O)O)ccc23)cc1
InChIInChI=1S/C22H26N2O4S/c1-2-3-4-5-16-6-9-19(10-7-16)29(27,28)24-13-12-18-15-23-21-14-17(22(25)26)8-11-20(18)21/h6-11,14-15,23-24H,2-5,12-13H2,1H3,(H,25,26)
InChIKeyCUKOCBHCESJXGD-UHFFFAOYSA-N
XLogP4.12
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylic acid?
The IUPAC name of 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylic acid (CID 24825396) is 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylic acid is CCCCCc1ccc(S(=O)(=O)NCCc2c[nH]c3cc(C(=O)O)ccc23)cc1.
What is the InChIKey of 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylic acid?
The InChIKey is CUKOCBHCESJXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-2-3-4-5-16-6-9-19(10-7-16)29(27,28)24-13-12-18-15-23-21-14-17(22(25)26)8-11-20(18)21/h6-11,14-15,23-24H,2-5,12-13H2,1H3,(H,25,26).
What are the key properties of 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylic acid?
3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylic acid has a molecular weight of 414.53 g/mol, XLogP of 4.12, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 24825396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).