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

C31H27N7O — CID 23646218

IUPAC3-(4-aminophenyl)-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(C(Cc3ccc(N)cc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIInChI=1S/C31H27N7O/c32-21-8-5-19(6-9-21)15-25(26-17-35-27-14-7-20(30(33)34)16-24(26)27)31(39)37-22-10-12-23(13-11-22)38-18-36-28-3-1-2-4-29(28)38/h1-14,16-18,25,35H,15,32H2,(H3,33,34)(H,37,39)
InChIKeySAOAIXOGVSHQNA-UHFFFAOYSA-N
MW513.61 g/mol
LogP5.34
Rot. Bonds7

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

3-(4-aminophenyl)-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide (PubChem CID 23646218) has the molecular formula C31H27N7O and a molecular weight of 513.61 g/mol. Its IUPAC name is 3-(4-aminophenyl)-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name3-(4-aminophenyl)-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide
PubChem CID23646218
Molecular FormulaC31H27N7O
Molecular Weight513.61 g/mol
Exact Mass513.23
IUPAC Name3-(4-aminophenyl)-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(C(Cc3ccc(N)cc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIInChI=1S/C31H27N7O/c32-21-8-5-19(6-9-21)15-25(26-17-35-27-14-7-20(30(33)34)16-24(26)27)31(39)37-22-10-12-23(13-11-22)38-18-36-28-3-1-2-4-29(28)38/h1-14,16-18,25,35H,15,32H2,(H3,33,34)(H,37,39)
InChIKeySAOAIXOGVSHQNA-UHFFFAOYSA-N
XLogP5.34
TPSA138.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.61
LogP ≤ 55.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-(4-aminophenyl)-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide?
The IUPAC name of 3-(4-aminophenyl)-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide (CID 23646218) is 3-(4-aminophenyl)-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide.
What is the SMILES notation for 3-(4-aminophenyl)-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide?
The canonical SMILES for 3-(4-aminophenyl)-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide is [H]/N=C(\N)c1ccc2[nH]cc(C(Cc3ccc(N)cc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1.
What is the InChIKey of 3-(4-aminophenyl)-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide?
The InChIKey is SAOAIXOGVSHQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7O/c32-21-8-5-19(6-9-21)15-25(26-17-35-27-14-7-20(30(33)34)16-24(26)27)31(39)37-22-10-12-23(13-11-22)38-18-36-28-3-1-2-4-29(28)38/h1-14,16-18,25,35H,15,32H2,(H3,33,34)(H,37,39).
What are the key properties of 3-(4-aminophenyl)-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide?
3-(4-aminophenyl)-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide has a molecular weight of 513.61 g/mol, XLogP of 5.34, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide is sourced from PubChem (CID 23646218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).