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

C38H31N7O2 — CID 23646220

IUPACN-[4-[3-[4-(benzimidazol-1-yl)anilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]phenyl]benzamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(C(Cc3ccc(NC(=O)c4ccccc4)cc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIInChI=1S/C38H31N7O2/c39-36(40)26-12-19-33-30(21-26)32(22-41-33)31(20-24-10-13-27(14-11-24)43-37(46)25-6-2-1-3-7-25)38(47)44-28-15-17-29(18-16-28)45-23-42-34-8-4-5-9-35(34)45/h1-19,21-23,31,41H,20H2,(H3,39,40)(H,43,46)(H,44,47)
InChIKeyRPUAJKDGVVDDHX-UHFFFAOYSA-N
MW617.71 g/mol
LogP7.01
Rot. Bonds9

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

N-[4-[3-[4-(benzimidazol-1-yl)anilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]phenyl]benzamide (PubChem CID 23646220) has the molecular formula C38H31N7O2 and a molecular weight of 617.71 g/mol. Its IUPAC name is N-[4-[3-[4-(benzimidazol-1-yl)anilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[3-[4-(benzimidazol-1-yl)anilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]phenyl]benzamide
PubChem CID23646220
Molecular FormulaC38H31N7O2
Molecular Weight617.71 g/mol
Exact Mass617.25
IUPAC NameN-[4-[3-[4-(benzimidazol-1-yl)anilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]phenyl]benzamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(C(Cc3ccc(NC(=O)c4ccccc4)cc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIInChI=1S/C38H31N7O2/c39-36(40)26-12-19-33-30(21-26)32(22-41-33)31(20-24-10-13-27(14-11-24)43-37(46)25-6-2-1-3-7-25)38(47)44-28-15-17-29(18-16-28)45-23-42-34-8-4-5-9-35(34)45/h1-19,21-23,31,41H,20H2,(H3,39,40)(H,43,46)(H,44,47)
InChIKeyRPUAJKDGVVDDHX-UHFFFAOYSA-N
XLogP7.01
TPSA141.68 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 57.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 108000
CID 108000
CID 107999
CID 107999
CID 5311136
CID 5311136
CID 121335283
CID 121335283
CID 9805635
CID 9805635
CID 10427243
CID 10427243
CID 23646210
CID 23646210
CID 23646211
CID 23646211
CID 24776357
CID 24776357
CID 134451950
CID 134451950
CID 4442
CID 4442
CID 507859
CID 507859

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(benzimidazol-1-yl)anilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]phenyl]benzamide?
The IUPAC name of N-[4-[3-[4-(benzimidazol-1-yl)anilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]phenyl]benzamide (CID 23646220) is N-[4-[3-[4-(benzimidazol-1-yl)anilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]phenyl]benzamide.
What is the SMILES notation for N-[4-[3-[4-(benzimidazol-1-yl)anilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]phenyl]benzamide?
The canonical SMILES for N-[4-[3-[4-(benzimidazol-1-yl)anilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]phenyl]benzamide is [H]/N=C(\N)c1ccc2[nH]cc(C(Cc3ccc(NC(=O)c4ccccc4)cc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1.
What is the InChIKey of N-[4-[3-[4-(benzimidazol-1-yl)anilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]phenyl]benzamide?
The InChIKey is RPUAJKDGVVDDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N7O2/c39-36(40)26-12-19-33-30(21-26)32(22-41-33)31(20-24-10-13-27(14-11-24)43-37(46)25-6-2-1-3-7-25)38(47)44-28-15-17-29(18-16-28)45-23-42-34-8-4-5-9-35(34)45/h1-19,21-23,31,41H,20H2,(H3,39,40)(H,43,46)(H,44,47).
What are the key properties of N-[4-[3-[4-(benzimidazol-1-yl)anilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]phenyl]benzamide?
N-[4-[3-[4-(benzimidazol-1-yl)anilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]phenyl]benzamide has a molecular weight of 617.71 g/mol, XLogP of 7.01, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-(benzimidazol-1-yl)anilino]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-oxopropyl]phenyl]benzamide is sourced from PubChem (CID 23646220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).