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

C26H28N5O2+ — CID 23646525

IUPAC1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NC(C)c3cc[n+](C)cc3)cc3c(OC)cccc32)c1
InChIInChI=1S/C26H27N5O2/c1-17(19-10-12-30(2)13-11-19)29-26(32)23-15-21-22(8-5-9-24(21)33-3)31(23)16-18-6-4-7-20(14-18)25(27)28/h4-15,17H,16H2,1-3H3,(H3-,27,28,29,32)/p+1
InChIKeyAZVBVPASVKJADG-UHFFFAOYSA-O
MW442.54 g/mol
LogP3.30
Rot. Bonds7

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

1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide (PubChem CID 23646525) has the molecular formula C26H28N5O2+ and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide
PubChem CID23646525
Molecular FormulaC26H28N5O2+
Molecular Weight442.54 g/mol
Exact Mass442.22
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NC(C)c3cc[n+](C)cc3)cc3c(OC)cccc32)c1
InChIInChI=1S/C26H27N5O2/c1-17(19-10-12-30(2)13-11-19)29-26(32)23-15-21-22(8-5-9-24(21)33-3)31(23)16-18-6-4-7-20(14-18)25(27)28/h4-15,17H,16H2,1-3H3,(H3-,27,28,29,32)/p+1
InChIKeyAZVBVPASVKJADG-UHFFFAOYSA-O
XLogP3.30
TPSA97.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide (CID 23646525) is 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NC(C)c3cc[n+](C)cc3)cc3c(OC)cccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide?
The InChIKey is AZVBVPASVKJADG-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27N5O2/c1-17(19-10-12-30(2)13-11-19)29-26(32)23-15-21-22(8-5-9-24(21)33-3)31(23)16-18-6-4-7-20(14-18)25(27)28/h4-15,17H,16H2,1-3H3,(H3-,27,28,29,32)/p+1.
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[1-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide is sourced from PubChem (CID 23646525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).