N-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethyl]-4-methylbenzenesulfonamide

C25H22N2O3S — CID 24825412

IUPACN-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIInChI=1S/C25H22N2O3S/c1-17-10-12-19(13-11-17)31(28,29)26-15-14-21-20-7-3-4-8-22(20)27-25(21)24-16-18-6-2-5-9-23(18)30-24/h2-13,16,26-27H,14-15H2,1H3
InChIKeyYCHUPXVBZHHWIT-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.41
Rot. Bonds6

About N-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethyl]-4-methylbenzenesulfonamide

N-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 24825412) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethyl]-4-methylbenzenesulfonamide
PubChem CID24825412
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC NameN-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIInChI=1S/C25H22N2O3S/c1-17-10-12-19(13-11-17)31(28,29)26-15-14-21-20-7-3-4-8-22(20)27-25(21)24-16-18-6-2-5-9-23(18)30-24/h2-13,16,26-27H,14-15H2,1H3
InChIKeyYCHUPXVBZHHWIT-UHFFFAOYSA-N
XLogP5.41
TPSA75.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.41
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethyl]-4-methylbenzenesulfonamide (CID 24825412) is N-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1.
What is the InChIKey of N-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is YCHUPXVBZHHWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-17-10-12-19(13-11-17)31(28,29)26-15-14-21-20-7-3-4-8-22(20)27-25(21)24-16-18-6-2-5-9-23(18)30-24/h2-13,16,26-27H,14-15H2,1H3.
What are the key properties of N-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethyl]-4-methylbenzenesulfonamide?
N-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 430.53 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 24825412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).