7-[[4-(5-bromo-1H-indol-2-yl)phenyl]methylsulfonylamino]-N-hydroxyheptanamide

C22H26BrN3O4S — CID 87113779

IUPAC7-[[4-(5-bromo-1H-indol-2-yl)phenyl]methylsulfonylamino]-N-hydroxyheptanamide
SMILESO=C(CCCCCCNS(=O)(=O)Cc1ccc(-c2cc3cc(Br)ccc3[nH]2)cc1)NO
InChIInChI=1S/C22H26BrN3O4S/c23-19-10-11-20-18(13-19)14-21(25-20)17-8-6-16(7-9-17)15-31(29,30)24-12-4-2-1-3-5-22(27)26-28/h6-11,13-14,24-25,28H,1-5,12,15H2,(H,26,27)
InChIKeyGMEPCXIQPBFBJE-UHFFFAOYSA-N
MW508.44 g/mol
LogP4.47
Rot. Bonds11

About 7-[[4-(5-bromo-1H-indol-2-yl)phenyl]methylsulfonylamino]-N-hydroxyheptanamide

7-[[4-(5-bromo-1H-indol-2-yl)phenyl]methylsulfonylamino]-N-hydroxyheptanamide (PubChem CID 87113779) has the molecular formula C22H26BrN3O4S and a molecular weight of 508.44 g/mol. Its IUPAC name is 7-[[4-(5-bromo-1H-indol-2-yl)phenyl]methylsulfonylamino]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[[4-(5-bromo-1H-indol-2-yl)phenyl]methylsulfonylamino]-N-hydroxyheptanamide
PubChem CID87113779
Molecular FormulaC22H26BrN3O4S
Molecular Weight508.44 g/mol
Exact Mass507.08
IUPAC Name7-[[4-(5-bromo-1H-indol-2-yl)phenyl]methylsulfonylamino]-N-hydroxyheptanamide
SMILESO=C(CCCCCCNS(=O)(=O)Cc1ccc(-c2cc3cc(Br)ccc3[nH]2)cc1)NO
InChIInChI=1S/C22H26BrN3O4S/c23-19-10-11-20-18(13-19)14-21(25-20)17-8-6-16(7-9-17)15-31(29,30)24-12-4-2-1-3-5-22(27)26-28/h6-11,13-14,24-25,28H,1-5,12,15H2,(H,26,27)
InChIKeyGMEPCXIQPBFBJE-UHFFFAOYSA-N
XLogP4.47
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.44
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(5-bromo-1H-indol-2-yl)phenyl]methylsulfonylamino]-N-hydroxyheptanamide?
The IUPAC name of 7-[[4-(5-bromo-1H-indol-2-yl)phenyl]methylsulfonylamino]-N-hydroxyheptanamide (CID 87113779) is 7-[[4-(5-bromo-1H-indol-2-yl)phenyl]methylsulfonylamino]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[[4-(5-bromo-1H-indol-2-yl)phenyl]methylsulfonylamino]-N-hydroxyheptanamide?
The canonical SMILES for 7-[[4-(5-bromo-1H-indol-2-yl)phenyl]methylsulfonylamino]-N-hydroxyheptanamide is O=C(CCCCCCNS(=O)(=O)Cc1ccc(-c2cc3cc(Br)ccc3[nH]2)cc1)NO.
What is the InChIKey of 7-[[4-(5-bromo-1H-indol-2-yl)phenyl]methylsulfonylamino]-N-hydroxyheptanamide?
The InChIKey is GMEPCXIQPBFBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O4S/c23-19-10-11-20-18(13-19)14-21(25-20)17-8-6-16(7-9-17)15-31(29,30)24-12-4-2-1-3-5-22(27)26-28/h6-11,13-14,24-25,28H,1-5,12,15H2,(H,26,27).
What are the key properties of 7-[[4-(5-bromo-1H-indol-2-yl)phenyl]methylsulfonylamino]-N-hydroxyheptanamide?
7-[[4-(5-bromo-1H-indol-2-yl)phenyl]methylsulfonylamino]-N-hydroxyheptanamide has a molecular weight of 508.44 g/mol, XLogP of 4.47, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(5-bromo-1H-indol-2-yl)phenyl]methylsulfonylamino]-N-hydroxyheptanamide is sourced from PubChem (CID 87113779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).