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

C22H20N6O3S — CID 10343633

IUPAC2-(5-carbamimidoyl-1H-indol-3-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]acetamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)c2c1
InChIInChI=1S/C22H20N6O3S/c23-22(24)13-5-7-18-17(9-13)15(12-26-18)10-21(29)28-20-8-6-14(11-27-20)16-3-1-2-4-19(16)32(25,30)31/h1-9,11-12,26H,10H2,(H3,23,24)(H2,25,30,31)(H,27,28,29)
InChIKeyMHQCUWRJCISVQE-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.34
Rot. Bonds6

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

2-(5-carbamimidoyl-1H-indol-3-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]acetamide (PubChem CID 10343633) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(5-carbamimidoyl-1H-indol-3-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]acetamide
PubChem CID10343633
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name2-(5-carbamimidoyl-1H-indol-3-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]acetamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)c2c1
InChIInChI=1S/C22H20N6O3S/c23-22(24)13-5-7-18-17(9-13)15(12-26-18)10-21(29)28-20-8-6-14(11-27-20)16-3-1-2-4-19(16)32(25,30)31/h1-9,11-12,26H,10H2,(H3,23,24)(H2,25,30,31)(H,27,28,29)
InChIKeyMHQCUWRJCISVQE-UHFFFAOYSA-N
XLogP2.34
TPSA167.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-[5-(2-sulfamoylphenyl)-2-pyridinyl]acetamide?
The IUPAC name of 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]acetamide (CID 10343633) is 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]acetamide.
What is the SMILES notation for 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]acetamide?
The canonical SMILES for 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]acetamide is [H]/N=C(\N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)c2c1.
What is the InChIKey of 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]acetamide?
The InChIKey is MHQCUWRJCISVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c23-22(24)13-5-7-18-17(9-13)15(12-26-18)10-21(29)28-20-8-6-14(11-27-20)16-3-1-2-4-19(16)32(25,30)31/h1-9,11-12,26H,10H2,(H3,23,24)(H2,25,30,31)(H,27,28,29).
What are the key properties of 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]acetamide?
2-(5-carbamimidoyl-1H-indol-3-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]acetamide has a molecular weight of 448.51 g/mol, XLogP of 2.34, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carbamimidoyl-1H-indol-3-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]acetamide is sourced from PubChem (CID 10343633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).