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

C30H23BrN2O3S — CID 155666797

IUPACN-[2-[(3-bromophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C(c3cccc(Br)c3)c3c[nH]c4ccccc34)oc3ccccc23)cc1
InChIInChI=1S/C30H23BrN2O3S/c1-19-13-15-22(16-14-19)37(34,35)33-29-24-10-3-5-12-27(24)36-30(29)28(20-7-6-8-21(31)17-20)25-18-32-26-11-4-2-9-23(25)26/h2-18,28,32-33H,1H3
InChIKeyYXNSJAVIWRNGOC-UHFFFAOYSA-N
MW571.50 g/mol
LogP7.97
Rot. Bonds6

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

N-[2-[(3-bromophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide (PubChem CID 155666797) has the molecular formula C30H23BrN2O3S and a molecular weight of 571.50 g/mol. Its IUPAC name is N-[2-[(3-bromophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-bromophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide
PubChem CID155666797
Molecular FormulaC30H23BrN2O3S
Molecular Weight571.50 g/mol
Exact Mass570.06
IUPAC NameN-[2-[(3-bromophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C(c3cccc(Br)c3)c3c[nH]c4ccccc34)oc3ccccc23)cc1
InChIInChI=1S/C30H23BrN2O3S/c1-19-13-15-22(16-14-19)37(34,35)33-29-24-10-3-5-12-27(24)36-30(29)28(20-7-6-8-21(31)17-20)25-18-32-26-11-4-2-9-23(25)26/h2-18,28,32-33H,1H3
InChIKeyYXNSJAVIWRNGOC-UHFFFAOYSA-N
XLogP7.97
TPSA75.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.50
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[(3-bromophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide (CID 155666797) is N-[2-[(3-bromophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(3-bromophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[(3-bromophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2c(C(c3cccc(Br)c3)c3c[nH]c4ccccc34)oc3ccccc23)cc1.
What is the InChIKey of N-[2-[(3-bromophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is YXNSJAVIWRNGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrN2O3S/c1-19-13-15-22(16-14-19)37(34,35)33-29-24-10-3-5-12-27(24)36-30(29)28(20-7-6-8-21(31)17-20)25-18-32-26-11-4-2-9-23(25)26/h2-18,28,32-33H,1H3.
What are the key properties of N-[2-[(3-bromophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide?
N-[2-[(3-bromophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 571.50 g/mol, XLogP of 7.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-bromophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 155666797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).