5-amino-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide

C25H25N7O — CID 11826299

IUPAC5-amino-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(CNC(=O)c2cc3cc(N)ccc3n2Cc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C25H25N7O/c26-20-7-8-21-19(11-20)12-22(32(21)14-16-4-2-6-18(10-16)24(29)30)25(33)31-13-15-3-1-5-17(9-15)23(27)28/h1-12H,13-14,26H2,(H3,27,28)(H3,29,30)(H,31,33)
InChIKeyIXDNONYWPHTGPP-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.77
Rot. Bonds7

About 5-amino-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide

5-amino-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide (PubChem CID 11826299) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is 5-amino-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide.

Molecular Properties

Compound Name5-amino-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide
PubChem CID11826299
Molecular FormulaC25H25N7O
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC Name5-amino-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(CNC(=O)c2cc3cc(N)ccc3n2Cc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C25H25N7O/c26-20-7-8-21-19(11-20)12-22(32(21)14-16-4-2-6-18(10-16)24(29)30)25(33)31-13-15-3-1-5-17(9-15)23(27)28/h1-12H,13-14,26H2,(H3,27,28)(H3,29,30)(H,31,33)
InChIKeyIXDNONYWPHTGPP-UHFFFAOYSA-N
XLogP2.77
TPSA159.79 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 52.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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[3H]Devazepide
CID 59751
N-methyl-N-phenyl-1H-indole-2-carboxamide
CID 821483
2-(piperazin-1-ylcarbonyl)-1H-indole
CID 921599
N-Benzyl-1H-indole-2-carboxamide
CID 8023988
(1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
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Sar115740
CID 53316382
Tarazepide
CID 10343641

Frequently Asked Questions

What is the IUPAC name of 5-amino-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide?
The IUPAC name of 5-amino-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide (CID 11826299) is 5-amino-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide.
What is the SMILES notation for 5-amino-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide?
The canonical SMILES for 5-amino-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide is [H]/N=C(\N)c1cccc(CNC(=O)c2cc3cc(N)ccc3n2Cc2cccc(/C(N)=N/[H])c2)c1.
What is the InChIKey of 5-amino-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide?
The InChIKey is IXDNONYWPHTGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O/c26-20-7-8-21-19(11-20)12-22(32(21)14-16-4-2-6-18(10-16)24(29)30)25(33)31-13-15-3-1-5-17(9-15)23(27)28/h1-12H,13-14,26H2,(H3,27,28)(H3,29,30)(H,31,33).
What are the key properties of 5-amino-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide?
5-amino-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 2.77, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide is sourced from PubChem (CID 11826299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).