3-[[2-(4-carbamimidoylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzenecarboximidamide

C27H26N6O — CID 10994039

IUPAC3-[[2-(4-carbamimidoylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C(=O)N2CCc3c(n(Cc4cccc(/C(N)=N/[H])c4)c4ccccc34)C2)cc1
InChIInChI=1S/C27H26N6O/c28-25(29)18-8-10-19(11-9-18)27(34)32-13-12-22-21-6-1-2-7-23(21)33(24(22)16-32)15-17-4-3-5-20(14-17)26(30)31/h1-11,14H,12-13,15-16H2,(H3,28,29)(H3,30,31)
InChIKeyMRAALHBXDNSLGW-UHFFFAOYSA-N
MW450.55 g/mol
LogP3.46
Rot. Bonds5

About 3-[[2-(4-carbamimidoylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzenecarboximidamide

3-[[2-(4-carbamimidoylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzenecarboximidamide (PubChem CID 10994039) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is 3-[[2-(4-carbamimidoylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[2-(4-carbamimidoylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzenecarboximidamide
PubChem CID10994039
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC Name3-[[2-(4-carbamimidoylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C(=O)N2CCc3c(n(Cc4cccc(/C(N)=N/[H])c4)c4ccccc34)C2)cc1
InChIInChI=1S/C27H26N6O/c28-25(29)18-8-10-19(11-9-18)27(34)32-13-12-22-21-6-1-2-7-23(21)33(24(22)16-32)15-17-4-3-5-20(14-17)26(30)31/h1-11,14H,12-13,15-16H2,(H3,28,29)(H3,30,31)
InChIKeyMRAALHBXDNSLGW-UHFFFAOYSA-N
XLogP3.46
TPSA124.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-carbamimidoylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[2-(4-carbamimidoylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzenecarboximidamide (CID 10994039) is 3-[[2-(4-carbamimidoylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[2-(4-carbamimidoylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[2-(4-carbamimidoylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(C(=O)N2CCc3c(n(Cc4cccc(/C(N)=N/[H])c4)c4ccccc34)C2)cc1.
What is the InChIKey of 3-[[2-(4-carbamimidoylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzenecarboximidamide?
The InChIKey is MRAALHBXDNSLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O/c28-25(29)18-8-10-19(11-9-18)27(34)32-13-12-22-21-6-1-2-7-23(21)33(24(22)16-32)15-17-4-3-5-20(14-17)26(30)31/h1-11,14H,12-13,15-16H2,(H3,28,29)(H3,30,31).
What are the key properties of 3-[[2-(4-carbamimidoylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzenecarboximidamide?
3-[[2-(4-carbamimidoylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzenecarboximidamide has a molecular weight of 450.55 g/mol, XLogP of 3.46, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-carbamimidoylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 10994039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).