cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-5-yl)phenyl]-5-isocyanobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone

C31H27N5O — CID 154598655

About cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-5-yl)phenyl]-5-isocyanobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-5-yl)phenyl]-5-isocyanobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 154598655) has the molecular formula C31H27N5O and a molecular weight of 485.59 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-5-yl)phenyl]-5-isocyanobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-5-yl)phenyl]-5-isocyanobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
• PubChem CID: 154598655
• Molecular Formula: C31H27N5O
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.22
• IUPAC Name: cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-5-yl)phenyl]-5-isocyanobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
• SMILES: [C-]#[N+]c1ccc2c(c1)nc(-c1ccc(-c3ccc4[nH]ccc4c3)cc1)n2C[C@@H]1CCN(C(=O)C2CC2)C1
• InChI: InChI=1S/C31H27N5O/c1-32-26-9-11-29-28(17-26)34-30(36(29)19-20-13-15-35(18-20)31(37)23-6-7-23)22-4-2-21(3-5-22)24-8-10-27-25(16-24)12-14-33-27/h2-5,8-12,14,16-17,20,23,33H,6-7,13,15,18-19H2/t20-/m1/s1
• InChIKey: ISLDDPHZBOCVAE-HXUWFJFHSA-N
• XLogP: 6.66
• TPSA: 58.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-5-yl)phenyl]-5-isocyanobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?

The IUPAC name of cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-5-yl)phenyl]-5-isocyanobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 154598655) is cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-5-yl)phenyl]-5-isocyanobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-5-yl)phenyl]-5-isocyanobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-5-yl)phenyl]-5-isocyanobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone is [C-]#[N+]c1ccc2c(c1)nc(-c1ccc(-c3ccc4[nH]ccc4c3)cc1)n2C[C@@H]1CCN(C(=O)C2CC2)C1.

What is the InChIKey of cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-5-yl)phenyl]-5-isocyanobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?

The InChIKey is ISLDDPHZBOCVAE-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H27N5O/c1-32-26-9-11-29-28(17-26)34-30(36(29)19-20-13-15-35(18-20)31(37)23-6-7-23)22-4-2-21(3-5-22)24-8-10-27-25(16-24)12-14-33-27/h2-5,8-12,14,16-17,20,23,33H,6-7,13,15,18-19H2/t20-/m1/s1.

What are the key properties of cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-5-yl)phenyl]-5-isocyanobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?

cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-5-yl)phenyl]-5-isocyanobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 485.59 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-5-yl)phenyl]-5-isocyanobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 154598655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).