N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-2-methylpropanamide

C26H24N6O — CID 23646213

IUPACN-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-2-methylpropanamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(C(C)(C)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIInChI=1S/C26H24N6O/c1-26(2,20-14-29-21-12-7-16(24(27)28)13-19(20)21)25(33)31-17-8-10-18(11-9-17)32-15-30-22-5-3-4-6-23(22)32/h3-15,29H,1-2H3,(H3,27,28)(H,31,33)
InChIKeyNIEHJKGSSZTFAO-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.71
Rot. Bonds5

About N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-2-methylpropanamide

N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-2-methylpropanamide (PubChem CID 23646213) has the molecular formula C26H24N6O and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-2-methylpropanamide
PubChem CID23646213
Molecular FormulaC26H24N6O
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC NameN-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-2-methylpropanamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(C(C)(C)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIInChI=1S/C26H24N6O/c1-26(2,20-14-29-21-12-7-16(24(27)28)13-19(20)21)25(33)31-17-8-10-18(11-9-17)32-15-30-22-5-3-4-6-23(22)32/h3-15,29H,1-2H3,(H3,27,28)(H,31,33)
InChIKeyNIEHJKGSSZTFAO-UHFFFAOYSA-N
XLogP4.71
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.71
H-Bond Donors ≤ 54
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-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-2-methylpropanamide?
The IUPAC name of N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-2-methylpropanamide (CID 23646213) is N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-2-methylpropanamide.
What is the SMILES notation for N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-2-methylpropanamide?
The canonical SMILES for N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-2-methylpropanamide is [H]/N=C(\N)c1ccc2[nH]cc(C(C)(C)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1.
What is the InChIKey of N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-2-methylpropanamide?
The InChIKey is NIEHJKGSSZTFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O/c1-26(2,20-14-29-21-12-7-16(24(27)28)13-19(20)21)25(33)31-17-8-10-18(11-9-17)32-15-30-22-5-3-4-6-23(22)32/h3-15,29H,1-2H3,(H3,27,28)(H,31,33).
What are the key properties of N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-2-methylpropanamide?
N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-2-methylpropanamide has a molecular weight of 436.52 g/mol, XLogP of 4.71, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-2-methylpropanamide is sourced from PubChem (CID 23646213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).