4-[2-[[(1S)-2-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide

C28H27N5O3S — CID 139422958

IUPAC4-[2-[[(1S)-2-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide
SMILESCn1cnc(-c2ccc3c(C(=O)[C@@H](NCCc4ccc(S(N)(=O)=O)cc4)c4ccccc4)c[nH]c3c2)c1
InChIInChI=1S/C28H27N5O3S/c1-33-17-26(32-18-33)21-9-12-23-24(16-31-25(23)15-21)28(34)27(20-5-3-2-4-6-20)30-14-13-19-7-10-22(11-8-19)37(29,35)36/h2-12,15-18,27,30-31H,13-14H2,1H3,(H2,29,35,36)/t27-/m0/s1
InChIKeySPLPEFINNOPFNK-MHZLTWQESA-N
MW513.62 g/mol
LogP3.97
Rot. Bonds9

About 4-[2-[[(1S)-2-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide

4-[2-[[(1S)-2-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide (PubChem CID 139422958) has the molecular formula C28H27N5O3S and a molecular weight of 513.62 g/mol. Its IUPAC name is 4-[2-[[(1S)-2-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[(1S)-2-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide
PubChem CID139422958
Molecular FormulaC28H27N5O3S
Molecular Weight513.62 g/mol
Exact Mass513.18
IUPAC Name4-[2-[[(1S)-2-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide
SMILESCn1cnc(-c2ccc3c(C(=O)[C@@H](NCCc4ccc(S(N)(=O)=O)cc4)c4ccccc4)c[nH]c3c2)c1
InChIInChI=1S/C28H27N5O3S/c1-33-17-26(32-18-33)21-9-12-23-24(16-31-25(23)15-21)28(34)27(20-5-3-2-4-6-20)30-14-13-19-7-10-22(11-8-19)37(29,35)36/h2-12,15-18,27,30-31H,13-14H2,1H3,(H2,29,35,36)/t27-/m0/s1
InChIKeySPLPEFINNOPFNK-MHZLTWQESA-N
XLogP3.97
TPSA122.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1S)-2-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[(1S)-2-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide (CID 139422958) is 4-[2-[[(1S)-2-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[(1S)-2-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[(1S)-2-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide is Cn1cnc(-c2ccc3c(C(=O)[C@@H](NCCc4ccc(S(N)(=O)=O)cc4)c4ccccc4)c[nH]c3c2)c1.
What is the InChIKey of 4-[2-[[(1S)-2-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide?
The InChIKey is SPLPEFINNOPFNK-MHZLTWQESA-N. The full InChI is InChI=1S/C28H27N5O3S/c1-33-17-26(32-18-33)21-9-12-23-24(16-31-25(23)15-21)28(34)27(20-5-3-2-4-6-20)30-14-13-19-7-10-22(11-8-19)37(29,35)36/h2-12,15-18,27,30-31H,13-14H2,1H3,(H2,29,35,36)/t27-/m0/s1.
What are the key properties of 4-[2-[[(1S)-2-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide?
4-[2-[[(1S)-2-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide has a molecular weight of 513.62 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(1S)-2-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 139422958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).