2-[4-[3-[(2-phenylethylamino)methyl]pyrrol-1-yl]phenyl]-1H-benzimidazole-4-carboxamide

C27H25N5O — CID 139924491

IUPAC2-[4-[3-[(2-phenylethylamino)methyl]pyrrol-1-yl]phenyl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cccc2[nH]c(-c3ccc(-n4ccc(CNCCc5ccccc5)c4)cc3)nc12
InChIInChI=1S/C27H25N5O/c28-26(33)23-7-4-8-24-25(23)31-27(30-24)21-9-11-22(12-10-21)32-16-14-20(18-32)17-29-15-13-19-5-2-1-3-6-19/h1-12,14,16,18,29H,13,15,17H2,(H2,28,33)(H,30,31)
InChIKeyTVWDSRZGWLMWCE-UHFFFAOYSA-N
MW435.53 g/mol
LogP4.45
Rot. Bonds8

About 2-[4-[3-[(2-phenylethylamino)methyl]pyrrol-1-yl]phenyl]-1H-benzimidazole-4-carboxamide

2-[4-[3-[(2-phenylethylamino)methyl]pyrrol-1-yl]phenyl]-1H-benzimidazole-4-carboxamide (PubChem CID 139924491) has the molecular formula C27H25N5O and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-[4-[3-[(2-phenylethylamino)methyl]pyrrol-1-yl]phenyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[3-[(2-phenylethylamino)methyl]pyrrol-1-yl]phenyl]-1H-benzimidazole-4-carboxamide
PubChem CID139924491
Molecular FormulaC27H25N5O
Molecular Weight435.53 g/mol
Exact Mass435.21
IUPAC Name2-[4-[3-[(2-phenylethylamino)methyl]pyrrol-1-yl]phenyl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cccc2[nH]c(-c3ccc(-n4ccc(CNCCc5ccccc5)c4)cc3)nc12
InChIInChI=1S/C27H25N5O/c28-26(33)23-7-4-8-24-25(23)31-27(30-24)21-9-11-22(12-10-21)32-16-14-20(18-32)17-29-15-13-19-5-2-1-3-6-19/h1-12,14,16,18,29H,13,15,17H2,(H2,28,33)(H,30,31)
InChIKeyTVWDSRZGWLMWCE-UHFFFAOYSA-N
XLogP4.45
TPSA88.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[3-[(2-phenylethylamino)methyl]pyrrol-1-yl]phenyl]-1H-benzimidazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2-phenylethylamino)methyl]pyrrol-1-yl]phenyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[4-[3-[(2-phenylethylamino)methyl]pyrrol-1-yl]phenyl]-1H-benzimidazole-4-carboxamide (CID 139924491) is 2-[4-[3-[(2-phenylethylamino)methyl]pyrrol-1-yl]phenyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[4-[3-[(2-phenylethylamino)methyl]pyrrol-1-yl]phenyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[4-[3-[(2-phenylethylamino)methyl]pyrrol-1-yl]phenyl]-1H-benzimidazole-4-carboxamide is NC(=O)c1cccc2[nH]c(-c3ccc(-n4ccc(CNCCc5ccccc5)c4)cc3)nc12.
What is the InChIKey of 2-[4-[3-[(2-phenylethylamino)methyl]pyrrol-1-yl]phenyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is TVWDSRZGWLMWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O/c28-26(33)23-7-4-8-24-25(23)31-27(30-24)21-9-11-22(12-10-21)32-16-14-20(18-32)17-29-15-13-19-5-2-1-3-6-19/h1-12,14,16,18,29H,13,15,17H2,(H2,28,33)(H,30,31).
What are the key properties of 2-[4-[3-[(2-phenylethylamino)methyl]pyrrol-1-yl]phenyl]-1H-benzimidazole-4-carboxamide?
2-[4-[3-[(2-phenylethylamino)methyl]pyrrol-1-yl]phenyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2-phenylethylamino)methyl]pyrrol-1-yl]phenyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 139924491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).