N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide

C21H23F3N2O3S — CID 1262751

IUPACN-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide
SMILESCc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNS(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C21H23F3N2O3S/c1-13(2)15-4-7-17(8-5-15)30(27,28)25-11-10-18-14(3)26-20-9-6-16(12-19(18)20)29-21(22,23)24/h4-9,12-13,25-26H,10-11H2,1-3H3
InChIKeyJUXVPVYYVZWMOE-UHFFFAOYSA-N
MW440.49 g/mol
LogP5.02
Rot. Bonds7

About N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide

N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 1262751) has the molecular formula C21H23F3N2O3S and a molecular weight of 440.49 g/mol. Its IUPAC name is N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID1262751
Molecular FormulaC21H23F3N2O3S
Molecular Weight440.49 g/mol
Exact Mass440.14
IUPAC NameN-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide
SMILESCc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNS(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C21H23F3N2O3S/c1-13(2)15-4-7-17(8-5-15)30(27,28)25-11-10-18-14(3)26-20-9-6-16(12-19(18)20)29-21(22,23)24/h4-9,12-13,25-26H,10-11H2,1-3H3
InChIKeyJUXVPVYYVZWMOE-UHFFFAOYSA-N
XLogP5.02
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.49
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 9881478
5-Methoxyluzindole
CID 129776
2-Phenylmelatonin
CID 4018512
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide
CID 681823
2-[5-(Benzyloxy)-2-methyl-1H-indol-3-YL]ethanamine hydrochloride
CID 16495307
MS-245
CID 6918542
4-butyl-N-{2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl}benzene-1-sulfonamide
CID 24825398
N-{2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825399
N-{2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl}-4-phenylbenzene-1-sulfonamide
CID 24825401

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide (CID 1262751) is N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide is Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNS(=O)(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is JUXVPVYYVZWMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3S/c1-13(2)15-4-7-17(8-5-15)30(27,28)25-11-10-18-14(3)26-20-9-6-16(12-19(18)20)29-21(22,23)24/h4-9,12-13,25-26H,10-11H2,1-3H3.
What are the key properties of N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide?
N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 440.49 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 1262751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).