N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide

C26H26N6O — CID 10343097

IUPACN,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(CNC(=O)c2cc3c(C)cccc3n2Cc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C26H26N6O/c1-16-5-2-10-22-21(16)13-23(32(22)15-18-7-4-9-20(12-18)25(29)30)26(33)31-14-17-6-3-8-19(11-17)24(27)28/h2-13H,14-15H2,1H3,(H3,27,28)(H3,29,30)(H,31,33)
InChIKeyFNQKXHHOHZTUGP-UHFFFAOYSA-N
MW438.54 g/mol
LogP3.50
Rot. Bonds7

About N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide

N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide (PubChem CID 10343097) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide.

Molecular Properties

Compound NameN,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide
PubChem CID10343097
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC NameN,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(CNC(=O)c2cc3c(C)cccc3n2Cc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C26H26N6O/c1-16-5-2-10-22-21(16)13-23(32(22)15-18-7-4-9-20(12-18)25(29)30)26(33)31-14-17-6-3-8-19(11-17)24(27)28/h2-13H,14-15H2,1H3,(H3,27,28)(H3,29,30)(H,31,33)
InChIKeyFNQKXHHOHZTUGP-UHFFFAOYSA-N
XLogP3.50
TPSA133.77 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 53.50
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]-4-methylindole-2-carboxamide?
The IUPAC name of N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide (CID 10343097) is N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide.
What is the SMILES notation for N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide?
The canonical SMILES for N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide is [H]/N=C(\N)c1cccc(CNC(=O)c2cc3c(C)cccc3n2Cc2cccc(/C(N)=N/[H])c2)c1.
What is the InChIKey of N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide?
The InChIKey is FNQKXHHOHZTUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c1-16-5-2-10-22-21(16)13-23(32(22)15-18-7-4-9-20(12-18)25(29)30)26(33)31-14-17-6-3-8-19(11-17)24(27)28/h2-13H,14-15H2,1H3,(H3,27,28)(H3,29,30)(H,31,33).
What are the key properties of N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide?
N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide has a molecular weight of 438.54 g/mol, XLogP of 3.50, 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]-4-methylindole-2-carboxamide is sourced from PubChem (CID 10343097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).