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

C25H24N6O — CID 10884388

IUPACN,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(CNC(=O)c2cc3ccccc3n2Cc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C25H24N6O/c26-23(27)19-8-3-5-16(11-19)14-30-25(32)22-13-18-7-1-2-10-21(18)31(22)15-17-6-4-9-20(12-17)24(28)29/h1-13H,14-15H2,(H3,26,27)(H3,28,29)(H,30,32)
InChIKeyCILOPWAVWPMHMN-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.19
Rot. Bonds7

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

N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide (PubChem CID 10884388) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide.

Molecular Properties

Compound NameN,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide
PubChem CID10884388
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC NameN,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(CNC(=O)c2cc3ccccc3n2Cc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C25H24N6O/c26-23(27)19-8-3-5-16(11-19)14-30-25(32)22-13-18-7-1-2-10-21(18)31(22)15-17-6-4-9-20(12-17)24(28)29/h1-13H,14-15H2,(H3,26,27)(H3,28,29)(H,30,32)
InChIKeyCILOPWAVWPMHMN-UHFFFAOYSA-N
XLogP3.19
TPSA133.77 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide?
The IUPAC name of N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide (CID 10884388) is N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide.
What is the SMILES notation for N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide?
The canonical SMILES for N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide is [H]/N=C(\N)c1cccc(CNC(=O)c2cc3ccccc3n2Cc2cccc(/C(N)=N/[H])c2)c1.
What is the InChIKey of N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide?
The InChIKey is CILOPWAVWPMHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c26-23(27)19-8-3-5-16(11-19)14-30-25(32)22-13-18-7-1-2-10-21(18)31(22)15-17-6-4-9-20(12-17)24(28)29/h1-13H,14-15H2,(H3,26,27)(H3,28,29)(H,30,32).
What are the key properties of N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide?
N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide has a molecular weight of 424.51 g/mol, XLogP of 3.19, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide is sourced from PubChem (CID 10884388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).