1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate

C28H28F3N5O4 — CID 10940660

IUPAC1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCCc3cc[n+](C)cc3)cc3c(OC)cccc32)c1
InChIInChI=1S/C26H27N5O2.C2HF3O2/c1-30-13-10-18(11-14-30)9-12-29-26(32)23-16-21-22(7-4-8-24(21)33-2)31(23)17-19-5-3-6-20(15-19)25(27)28;3-2(4,5)1(6)7/h3-8,10-11,13-16H,9,12,17H2,1-2H3,(H3-,27,28,29,32);(H,6,7)
InChIKeyPIELOTJXCCAMPT-UHFFFAOYSA-N
MW555.56 g/mol
LogP2.08
Rot. Bonds8

About 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate

1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate (PubChem CID 10940660) has the molecular formula C28H28F3N5O4 and a molecular weight of 555.56 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate
PubChem CID10940660
Molecular FormulaC28H28F3N5O4
Molecular Weight555.56 g/mol
Exact Mass555.21
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCCc3cc[n+](C)cc3)cc3c(OC)cccc32)c1
InChIInChI=1S/C26H27N5O2.C2HF3O2/c1-30-13-10-18(11-14-30)9-12-29-26(32)23-16-21-22(7-4-8-24(21)33-2)31(23)17-19-5-3-6-20(15-19)25(27)28;3-2(4,5)1(6)7/h3-8,10-11,13-16H,9,12,17H2,1-2H3,(H3-,27,28,29,32);(H,6,7)
InChIKeyPIELOTJXCCAMPT-UHFFFAOYSA-N
XLogP2.08
TPSA137.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.56
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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'}

Analyze 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate (CID 10940660) is 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCCc3cc[n+](C)cc3)cc3c(OC)cccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is PIELOTJXCCAMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2.C2HF3O2/c1-30-13-10-18(11-14-30)9-12-29-26(32)23-16-21-22(7-4-8-24(21)33-2)31(23)17-19-5-3-6-20(15-19)25(27)28;3-2(4,5)1(6)7/h3-8,10-11,13-16H,9,12,17H2,1-2H3,(H3-,27,28,29,32);(H,6,7).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate?
1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 555.56 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 10940660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).