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

C22H26N2O4S — CID 11625805

IUPAC3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-2-carboxylic acid
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(C(=O)O)[nH]c3ccccc23)cc1
InChIInChI=1S/C22H26N2O4S/c1-2-3-4-7-16-10-12-17(13-11-16)29(27,28)23-15-14-19-18-8-5-6-9-20(18)24-21(19)22(25)26/h5-6,8-13,23-24H,2-4,7,14-15H2,1H3,(H,25,26)
InChIKeyVASWQBZXXKVDQM-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.12
Rot. Bonds10

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

3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-2-carboxylic acid (PubChem CID 11625805) 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-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-2-carboxylic acid
PubChem CID11625805
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-2-carboxylic acid
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(C(=O)O)[nH]c3ccccc23)cc1
InChIInChI=1S/C22H26N2O4S/c1-2-3-4-7-16-10-12-17(13-11-16)29(27,28)23-15-14-19-18-8-5-6-9-20(18)24-21(19)22(25)26/h5-6,8-13,23-24H,2-4,7,14-15H2,1H3,(H,25,26)
InChIKeyVASWQBZXXKVDQM-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': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-methyl-4-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]benzamide
CID 58615581
N-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide
CID 58615595
4-pentyl-N-[2-[2-[3-(1-phenylethenylamino)phenyl]-1H-indol-3-yl]ethyl]benzenesulfonamide
CID 11713843
N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]cyclopropanecarboxamide
CID 58615620
3-methyl-N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]butanamide
CID 58615587
3-[(octadecylamino)methyl]-1H-indole-2-carboxylic acid
CID 175447754
4-[[(4-hexylphenyl)sulfonylamino]methyl]benzoic acid
CID 84556982
butyl (E)-3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]prop-2-enoate
CID 45139309
N-[4-(2-phenylethylsulfamoyl)phenyl]heptanamide
CID 54790596
N-(3-butoxypropyl)-4-hexylbenzenesulfonamide
CID 84556936
N-tridecylbenzenesulfonamide
CID 3514704
3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane
CID 90797708

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-2-carboxylic acid (CID 11625805) is 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-2-carboxylic acid is CCCCCc1ccc(S(=O)(=O)NCCc2c(C(=O)O)[nH]c3ccccc23)cc1.
What is the InChIKey of 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-2-carboxylic acid?
The InChIKey is VASWQBZXXKVDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-2-3-4-7-16-10-12-17(13-11-16)29(27,28)23-15-14-19-18-8-5-6-9-20(18)24-21(19)22(25)26/h5-6,8-13,23-24H,2-4,7,14-15H2,1H3,(H,25,26).
What are the key properties of 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-2-carboxylic acid?
3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-2-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-2-carboxylic acid is sourced from PubChem (CID 11625805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).