N-[(4S,5R)-5-(1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]benzenesulfonamide

C26H22N4O3S — CID 23659091

IUPACN-[(4S,5R)-5-(1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]benzenesulfonamide
SMILESO=C1NC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](c2c[nH]c3ccccc23)c2c1[nH]c1ccccc21
InChIInChI=1S/C26H22N4O3S/c31-26-25-24(18-11-5-7-13-21(18)29-25)23(19-14-27-20-12-6-4-10-17(19)20)22(15-28-26)30-34(32,33)16-8-2-1-3-9-16/h1-14,22-23,27,29-30H,15H2,(H,28,31)/t22-,23+/m1/s1
InChIKeyMCUHPFBJALBKPB-PKTZIBPZSA-N
MW470.55 g/mol
LogP3.87
Rot. Bonds4

About N-[(4S,5R)-5-(1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]benzenesulfonamide

N-[(4S,5R)-5-(1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]benzenesulfonamide (PubChem CID 23659091) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is N-[(4S,5R)-5-(1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(4S,5R)-5-(1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]benzenesulfonamide
PubChem CID23659091
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC NameN-[(4S,5R)-5-(1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]benzenesulfonamide
SMILESO=C1NC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](c2c[nH]c3ccccc23)c2c1[nH]c1ccccc21
InChIInChI=1S/C26H22N4O3S/c31-26-25-24(18-11-5-7-13-21(18)29-25)23(19-14-27-20-12-6-4-10-17(19)20)22(15-28-26)30-34(32,33)16-8-2-1-3-9-16/h1-14,22-23,27,29-30H,15H2,(H,28,31)/t22-,23+/m1/s1
InChIKeyMCUHPFBJALBKPB-PKTZIBPZSA-N
XLogP3.87
TPSA106.85 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.87
H-Bond Donors ≤ 54
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-[(4S,5R)-5-(1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]benzenesulfonamide?
The IUPAC name of N-[(4S,5R)-5-(1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]benzenesulfonamide (CID 23659091) is N-[(4S,5R)-5-(1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]benzenesulfonamide.
What is the SMILES notation for N-[(4S,5R)-5-(1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]benzenesulfonamide?
The canonical SMILES for N-[(4S,5R)-5-(1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]benzenesulfonamide is O=C1NC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](c2c[nH]c3ccccc23)c2c1[nH]c1ccccc21.
What is the InChIKey of N-[(4S,5R)-5-(1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]benzenesulfonamide?
The InChIKey is MCUHPFBJALBKPB-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H22N4O3S/c31-26-25-24(18-11-5-7-13-21(18)29-25)23(19-14-27-20-12-6-4-10-17(19)20)22(15-28-26)30-34(32,33)16-8-2-1-3-9-16/h1-14,22-23,27,29-30H,15H2,(H,28,31)/t22-,23+/m1/s1.
What are the key properties of N-[(4S,5R)-5-(1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]benzenesulfonamide?
N-[(4S,5R)-5-(1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]benzenesulfonamide has a molecular weight of 470.55 g/mol, XLogP of 3.87, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5R)-5-(1H-indol-3-yl)-1-oxo-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-4-yl]benzenesulfonamide is sourced from PubChem (CID 23659091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).