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

C24H23N5O3S — CID 10623890

IUPAC2-(5-carbamimidoyl-1H-indol-3-yl)-N-methyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(CC(=O)N(C)c3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1
InChIInChI=1S/C24H23N5O3S/c1-29(23(30)13-17-14-28-21-11-8-16(24(25)26)12-20(17)21)18-9-6-15(7-10-18)19-4-2-3-5-22(19)33(27,31)32/h2-12,14,28H,13H2,1H3,(H3,25,26)(H2,27,31,32)
InChIKeyIDEBRVLRSCFDGV-UHFFFAOYSA-N
MW461.55 g/mol
LogP2.97
Rot. Bonds6

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

2-(5-carbamimidoyl-1H-indol-3-yl)-N-methyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide (PubChem CID 10623890) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 2-(5-carbamimidoyl-1H-indol-3-yl)-N-methyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(5-carbamimidoyl-1H-indol-3-yl)-N-methyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
PubChem CID10623890
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Name2-(5-carbamimidoyl-1H-indol-3-yl)-N-methyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(CC(=O)N(C)c3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1
InChIInChI=1S/C24H23N5O3S/c1-29(23(30)13-17-14-28-21-11-8-16(24(25)26)12-20(17)21)18-9-6-15(7-10-18)19-4-2-3-5-22(19)33(27,31)32/h2-12,14,28H,13H2,1H3,(H3,25,26)(H2,27,31,32)
InChIKeyIDEBRVLRSCFDGV-UHFFFAOYSA-N
XLogP2.97
TPSA146.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 52.97
H-Bond Donors ≤ 54
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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Related Compounds

Phenylglycine-01
CID 4695397
2-(2-Ethanesulfonylamino-3-(1H-indol-3-YL)-propionylamino)-pentanedioic acid 5-amide 1-(4-carbamim idoyl-benzylamide)
CID 5326883
Bas 05212031
CID 795532
2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
CID 23646208
2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 15511974
N-(3-Bromo-2''-sulfamoyl-biphenyl-4-yl)-2-(5-carbamimidoyl-1H-indol-3-yl)-acetamide
CID 10481978
2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethylacetamide
CID 18914248
2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide
CID 18914263
2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfonylamino-phenyl)-butylamino]-ethyl}-1H-indole-5-carboxylic acid diethylamide
CID 18914272
2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-N,N-di(propan-2-yl)-1H-indole-5-carboxamide
CID 44292977
1-(Naphthalen-1-Ylsulfonyl)-N-[(1s)-1-Phenylpropyl]-1h-Indole-5-Carboxamide
CID 114286451
2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-N,N-bis(2-methylpropyl)-1H-indole-5-carboxamide
CID 10258643

Frequently Asked Questions

What is the IUPAC name of 2-(5-carbamimidoyl-1H-indol-3-yl)-N-methyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide?
The IUPAC name of 2-(5-carbamimidoyl-1H-indol-3-yl)-N-methyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide (CID 10623890) is 2-(5-carbamimidoyl-1H-indol-3-yl)-N-methyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide.
What is the SMILES notation for 2-(5-carbamimidoyl-1H-indol-3-yl)-N-methyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide?
The canonical SMILES for 2-(5-carbamimidoyl-1H-indol-3-yl)-N-methyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide is [H]/N=C(\N)c1ccc2[nH]cc(CC(=O)N(C)c3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1.
What is the InChIKey of 2-(5-carbamimidoyl-1H-indol-3-yl)-N-methyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide?
The InChIKey is IDEBRVLRSCFDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-29(23(30)13-17-14-28-21-11-8-16(24(25)26)12-20(17)21)18-9-6-15(7-10-18)19-4-2-3-5-22(19)33(27,31)32/h2-12,14,28H,13H2,1H3,(H3,25,26)(H2,27,31,32).
What are the key properties of 2-(5-carbamimidoyl-1H-indol-3-yl)-N-methyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide?
2-(5-carbamimidoyl-1H-indol-3-yl)-N-methyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide has a molecular weight of 461.55 g/mol, XLogP of 2.97, 6 rotatable bonds, 4 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-methyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide is sourced from PubChem (CID 10623890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).