3-bromo-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethyl]-4-(2,5-dihydropyrrole-1-carbonyl)benzamide

C24H20BrClN4O3 — CID 59655084

About 3-bromo-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethyl]-4-(2,5-dihydropyrrole-1-carbonyl)benzamide

3-bromo-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethyl]-4-(2,5-dihydropyrrole-1-carbonyl)benzamide (PubChem CID 59655084) has the molecular formula C24H20BrClN4O3 and a molecular weight of 527.81 g/mol. Its IUPAC name is 3-bromo-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethyl]-4-(2,5-dihydropyrrole-1-carbonyl)benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethyl]-4-(2,5-dihydropyrrole-1-carbonyl)benzamide
• PubChem CID: 59655084
• Molecular Formula: C24H20BrClN4O3
• Molecular Weight: 527.81 g/mol
• Exact Mass: 526.04
• IUPAC Name: 3-bromo-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethyl]-4-(2,5-dihydropyrrole-1-carbonyl)benzamide
• SMILES: C#CCOC[C@H](NC(=O)c1ccc(C(=O)N2CC=CC2)c(Br)c1)c1nc2ccc(Cl)cc2[nH]1
• InChI: InChI=1S/C24H20BrClN4O3/c1-2-11-33-14-21(22-27-19-8-6-16(26)13-20(19)28-22)29-23(31)15-5-7-17(18(25)12-15)24(32)30-9-3-4-10-30/h1,3-8,12-13,21H,9-11,14H2,(H,27,28)(H,29,31)/t21-/m0/s1
• InChIKey: INEYFUQRZLZMFK-NRFANRHFSA-N
• XLogP: 4.11
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.81
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethyl]-4-(2,5-dihydropyrrole-1-carbonyl)benzamide?

The IUPAC name of 3-bromo-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethyl]-4-(2,5-dihydropyrrole-1-carbonyl)benzamide (CID 59655084) is 3-bromo-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethyl]-4-(2,5-dihydropyrrole-1-carbonyl)benzamide.

What is the SMILES notation for 3-bromo-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethyl]-4-(2,5-dihydropyrrole-1-carbonyl)benzamide?

The canonical SMILES for 3-bromo-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethyl]-4-(2,5-dihydropyrrole-1-carbonyl)benzamide is C#CCOC[C@H](NC(=O)c1ccc(C(=O)N2CC=CC2)c(Br)c1)c1nc2ccc(Cl)cc2[nH]1.

What is the InChIKey of 3-bromo-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethyl]-4-(2,5-dihydropyrrole-1-carbonyl)benzamide?

The InChIKey is INEYFUQRZLZMFK-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20BrClN4O3/c1-2-11-33-14-21(22-27-19-8-6-16(26)13-20(19)28-22)29-23(31)15-5-7-17(18(25)12-15)24(32)30-9-3-4-10-30/h1,3-8,12-13,21H,9-11,14H2,(H,27,28)(H,29,31)/t21-/m0/s1.

What are the key properties of 3-bromo-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethyl]-4-(2,5-dihydropyrrole-1-carbonyl)benzamide?

3-bromo-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethyl]-4-(2,5-dihydropyrrole-1-carbonyl)benzamide has a molecular weight of 527.81 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethyl]-4-(2,5-dihydropyrrole-1-carbonyl)benzamide is sourced from PubChem (CID 59655084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).