1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide

C28H26N5O2+ — CID 10929909

IUPAC1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc[n+](C)c4ccccc34)cc3c(O)cccc32)c1
InChIInChI=1S/C28H25N5O2/c1-32-13-12-20(21-8-2-3-9-23(21)32)16-31-28(35)25-15-22-24(10-5-11-26(22)34)33(25)17-18-6-4-7-19(14-18)27(29)30/h2-15H,16-17H2,1H3,(H4-,29,30,31,34,35)/p+1
InChIKeyAMTBWKFXQOILDC-UHFFFAOYSA-O
MW464.55 g/mol
LogP3.59
Rot. Bonds6

About 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide

1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide (PubChem CID 10929909) has the molecular formula C28H26N5O2+ and a molecular weight of 464.55 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide
PubChem CID10929909
Molecular FormulaC28H26N5O2+
Molecular Weight464.55 g/mol
Exact Mass464.21
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc[n+](C)c4ccccc34)cc3c(O)cccc32)c1
InChIInChI=1S/C28H25N5O2/c1-32-13-12-20(21-8-2-3-9-23(21)32)16-31-28(35)25-15-22-24(10-5-11-26(22)34)33(25)17-18-6-4-7-19(14-18)27(29)30/h2-15H,16-17H2,1H3,(H4-,29,30,31,34,35)/p+1
InChIKeyAMTBWKFXQOILDC-UHFFFAOYSA-O
XLogP3.59
TPSA108.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

S-16020
CID 177330
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 9829805
1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxy-1H-indole-2-carboxamide
CID 10071127
1-[(3-carbamimidoylphenyl)methyl]-N-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxy-1H-indole-2-carboxamide
CID 10928936
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-5-hydroxy-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 10929854
N,1-bis[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1H-indole-2-carboxamide
CID 11048452
N,1-bis[(3-carbamimidoylphenyl)methyl]-5-hydroxy-1H-indole-2-carboxamide
CID 11070239
1-[(3-carbamimidoylphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-1H-indole-2-carboxamide
CID 11091496
N-[2-(dimethylamino)ethyl]-9-hydroxy-5,6,10-trimethylpyrido[4,3-b]carbazole-1-carboxamide
CID 9908441
1-[(3-carbamimidoylphenyl)methyl]-N-[(3-chlorophenyl)methyl]-4-hydroxy-1H-indole-2-carboxamide
CID 10873723
1-[(3-carbamimidoylphenyl)methyl]-N-(3,5-dichlorophenyl)-4-hydroxy-1H-indole-2-carboxamide
CID 10884908
1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-{[3-methyl-5-(trifluoromethyl)phenyl]methyl}-1H-indole-2-carboxamide
CID 10896126

Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide (CID 10929909) is 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc[n+](C)c4ccccc34)cc3c(O)cccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide?
The InChIKey is AMTBWKFXQOILDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H25N5O2/c1-32-13-12-20(21-8-2-3-9-23(21)32)16-31-28(35)25-15-22-24(10-5-11-26(22)34)33(25)17-18-6-4-7-19(14-18)27(29)30/h2-15H,16-17H2,1H3,(H4-,29,30,31,34,35)/p+1.
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide has a molecular weight of 464.55 g/mol, XLogP of 3.59, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide is sourced from PubChem (CID 10929909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).