4-(1H-benzimidazol-2-yl)-N-[(Z)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]aniline

C28H20BrN5 — CID 135436194

IUPAC4-(1H-benzimidazol-2-yl)-N-[(Z)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]aniline
SMILESBrc1ccc(-c2[nH]c3ccccc3c2/C=N\Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/C28H20BrN5/c29-20-13-9-18(10-14-20)27-23(22-5-1-2-6-24(22)31-27)17-30-34-21-15-11-19(12-16-21)28-32-25-7-3-4-8-26(25)33-28/h1-17,31,34H,(H,32,33)/b30-17-
InChIKeyCWPFKGMCXKUYQZ-LQNQUEJISA-N
MW506.41 g/mol
LogP7.59
Rot. Bonds5

About 4-(1H-benzimidazol-2-yl)-N-[(Z)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]aniline

4-(1H-benzimidazol-2-yl)-N-[(Z)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]aniline (PubChem CID 135436194) has the molecular formula C28H20BrN5 and a molecular weight of 506.41 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-N-[(Z)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]aniline.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-N-[(Z)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]aniline
PubChem CID135436194
Molecular FormulaC28H20BrN5
Molecular Weight506.41 g/mol
Exact Mass505.09
IUPAC Name4-(1H-benzimidazol-2-yl)-N-[(Z)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]aniline
SMILESBrc1ccc(-c2[nH]c3ccccc3c2/C=N\Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/C28H20BrN5/c29-20-13-9-18(10-14-20)27-23(22-5-1-2-6-24(22)31-27)17-30-34-21-15-11-19(12-16-21)28-32-25-7-3-4-8-26(25)33-28/h1-17,31,34H,(H,32,33)/b30-17-
InChIKeyCWPFKGMCXKUYQZ-LQNQUEJISA-N
XLogP7.59
TPSA68.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.41
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-N-[(Z)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]aniline?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-N-[(Z)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]aniline (CID 135436194) is 4-(1H-benzimidazol-2-yl)-N-[(Z)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]aniline.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-N-[(Z)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]aniline?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-N-[(Z)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]aniline is Brc1ccc(-c2[nH]c3ccccc3c2/C=N\Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-N-[(Z)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]aniline?
The InChIKey is CWPFKGMCXKUYQZ-LQNQUEJISA-N. The full InChI is InChI=1S/C28H20BrN5/c29-20-13-9-18(10-14-20)27-23(22-5-1-2-6-24(22)31-27)17-30-34-21-15-11-19(12-16-21)28-32-25-7-3-4-8-26(25)33-28/h1-17,31,34H,(H,32,33)/b30-17-.
What are the key properties of 4-(1H-benzimidazol-2-yl)-N-[(Z)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]aniline?
4-(1H-benzimidazol-2-yl)-N-[(Z)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]aniline has a molecular weight of 506.41 g/mol, XLogP of 7.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-N-[(Z)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]aniline is sourced from PubChem (CID 135436194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).