2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide

C23H21N5O3S — CID 15511974

IUPAC2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1
InChIInChI=1S/C23H21N5O3S/c24-23(25)15-7-10-20-19(11-15)16(13-27-20)12-22(29)28-17-8-5-14(6-9-17)18-3-1-2-4-21(18)32(26,30)31/h1-11,13,27H,12H2,(H3,24,25)(H,28,29)(H2,26,30,31)
InChIKeyHTUXSSSIXKJFED-UHFFFAOYSA-N
MW447.52 g/mol
LogP2.95
Rot. Bonds6

About 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide

2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide (PubChem CID 15511974) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
PubChem CID15511974
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1
InChIInChI=1S/C23H21N5O3S/c24-23(25)15-7-10-20-19(11-15)16(13-27-20)12-22(29)28-17-8-5-14(6-9-17)18-3-1-2-4-21(18)32(26,30)31/h1-11,13,27H,12H2,(H3,24,25)(H,28,29)(H2,26,30,31)
InChIKeyHTUXSSSIXKJFED-UHFFFAOYSA-N
XLogP2.95
TPSA154.92 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide?
The IUPAC name of 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide (CID 15511974) is 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide.
What is the SMILES notation for 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide?
The canonical SMILES for 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide is [H]/N=C(\N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1.
What is the InChIKey of 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide?
The InChIKey is HTUXSSSIXKJFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c24-23(25)15-7-10-20-19(11-15)16(13-27-20)12-22(29)28-17-8-5-14(6-9-17)18-3-1-2-4-21(18)32(26,30)31/h1-11,13,27H,12H2,(H3,24,25)(H,28,29)(H2,26,30,31).
What are the key properties of 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide?
2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide has a molecular weight of 447.52 g/mol, XLogP of 2.95, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide is sourced from PubChem (CID 15511974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).