[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium

C28H32N5O3S+ — CID 10886724

IUPAC[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3cc(S(C)(=O)=O)ccc32)c1
InChIInChI=1S/C28H31N5O3S/c1-33(2,3)23-10-8-19(9-11-23)17-31-28(34)26-16-22-15-24(37(4,35)36)12-13-25(22)32(26)18-20-6-5-7-21(14-20)27(29)30/h5-16H,17-18H2,1-4H3,(H3-,29,30,31,34)/p+1
InChIKeyRMGGQJDRMSHWGE-UHFFFAOYSA-O
MW518.66 g/mol
LogP3.50
Rot. Bonds8

About [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium

[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium (PubChem CID 10886724) has the molecular formula C28H32N5O3S+ and a molecular weight of 518.66 g/mol. Its IUPAC name is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
PubChem CID10886724
Molecular FormulaC28H32N5O3S+
Molecular Weight518.66 g/mol
Exact Mass518.22
IUPAC Name[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3cc(S(C)(=O)=O)ccc32)c1
InChIInChI=1S/C28H31N5O3S/c1-33(2,3)23-10-8-19(9-11-23)17-31-28(34)26-16-22-15-24(37(4,35)36)12-13-25(22)32(26)18-20-6-5-7-21(14-20)27(29)30/h5-16H,17-18H2,1-4H3,(H3-,29,30,31,34)/p+1
InChIKeyRMGGQJDRMSHWGE-UHFFFAOYSA-O
XLogP3.50
TPSA118.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-Carbamimidoyl-benzyl)-4-methyl-1H-indole-2-carboxylic acid 3,5-dimethyl-benzylamide
CID 446984
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 446985
N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methyl-1H-indole-2-carboxamide
CID 10343097
2,2,2-trifluoroacetate; N-benzyl-4-[({1-[(3-carbamimidoylphenyl)methyl]-4-methyl-1H-indol-2-yl}formamido)methyl]-N,N-dimethylanilinium
CID 10897551
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-4-methyl-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 11092975
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-1H-indol-2-yl}formamido)methyl]-N,N-dimethyl-N-(prop-2-en-1-yl)anilinium
CID 11135735
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 11813821
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-1H-indol-2-yl}formamido)methyl]-N,N-dimethyl-N-(prop-2-yn-1-yl)anilinium
CID 11813994
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-1H-indol-2-yl}formamido)methyl]-N-ethyl-N,N-dimethylanilinium
CID 11828044
9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
CID 137400227
N,1-bis[(3-carbamimidoylphenyl)methyl]-1H-indole-2-carboxamide
CID 10884388
1-[(3-carbamimidoylphenyl)methyl]-N-[(3-carbamoylphenyl)methyl]-1H-indole-2-carboxamide
CID 11112713

Frequently Asked Questions

What is the IUPAC name of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
The IUPAC name of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium (CID 10886724) is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium.
What is the SMILES notation for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
The canonical SMILES for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3cc(S(C)(=O)=O)ccc32)c1.
What is the InChIKey of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
The InChIKey is RMGGQJDRMSHWGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31N5O3S/c1-33(2,3)23-10-8-19(9-11-23)17-31-28(34)26-16-22-15-24(37(4,35)36)12-13-25(22)32(26)18-20-6-5-7-21(14-20)27(29)30/h5-16H,17-18H2,1-4H3,(H3-,29,30,31,34)/p+1.
What are the key properties of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium has a molecular weight of 518.66 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium is sourced from PubChem (CID 10886724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).