propan-2-yl 2-[(2S)-7-cyano-4-[[(2R,3R)-3-hydroxy-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate

C23H29N3O3 — CID 58149396

About propan-2-yl 2-[(2S)-7-cyano-4-[[(2R,3R)-3-hydroxy-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate

propan-2-yl 2-[(2S)-7-cyano-4-[[(2R,3R)-3-hydroxy-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate (PubChem CID 58149396) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is propan-2-yl 2-[(2S)-7-cyano-4-[[(2R,3R)-3-hydroxy-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(2S)-7-cyano-4-[[(2R,3R)-3-hydroxy-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate
• PubChem CID: 58149396
• Molecular Formula: C23H29N3O3
• Molecular Weight: 395.50 g/mol
• Exact Mass: 395.22
• IUPAC Name: propan-2-yl 2-[(2S)-7-cyano-4-[[(2R,3R)-3-hydroxy-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate
• SMILES: CC(C)OC(=O)C[C@H]1Cc2c(n(C[C@@H]3[C@H](O)CCN3C)c3ccc(C#N)cc23)C1
• InChI: InChI=1S/C23H29N3O3/c1-14(2)29-23(28)11-16-9-18-17-8-15(12-24)4-5-19(17)26(20(18)10-16)13-21-22(27)6-7-25(21)3/h4-5,8,14,16,21-22,27H,6-7,9-11,13H2,1-3H3/t16-,21+,22+/m0/s1
• InChIKey: MHPDBQFVKYQFAI-KNXBSLHKSA-N
• XLogP: 2.63
• TPSA: 78.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.50
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(2S)-7-cyano-4-[[(2R,3R)-3-hydroxy-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate?

The IUPAC name of propan-2-yl 2-[(2S)-7-cyano-4-[[(2R,3R)-3-hydroxy-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate (CID 58149396) is propan-2-yl 2-[(2S)-7-cyano-4-[[(2R,3R)-3-hydroxy-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate.

What is the SMILES notation for propan-2-yl 2-[(2S)-7-cyano-4-[[(2R,3R)-3-hydroxy-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate?

The canonical SMILES for propan-2-yl 2-[(2S)-7-cyano-4-[[(2R,3R)-3-hydroxy-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate is CC(C)OC(=O)C[C@H]1Cc2c(n(C[C@@H]3[C@H](O)CCN3C)c3ccc(C#N)cc23)C1.

What is the InChIKey of propan-2-yl 2-[(2S)-7-cyano-4-[[(2R,3R)-3-hydroxy-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate?

The InChIKey is MHPDBQFVKYQFAI-KNXBSLHKSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-14(2)29-23(28)11-16-9-18-17-8-15(12-24)4-5-19(17)26(20(18)10-16)13-21-22(27)6-7-25(21)3/h4-5,8,14,16,21-22,27H,6-7,9-11,13H2,1-3H3/t16-,21+,22+/m0/s1.

What are the key properties of propan-2-yl 2-[(2S)-7-cyano-4-[[(2R,3R)-3-hydroxy-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate?

propan-2-yl 2-[(2S)-7-cyano-4-[[(2R,3R)-3-hydroxy-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate has a molecular weight of 395.50 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(2S)-7-cyano-4-[[(2R,3R)-3-hydroxy-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate is sourced from PubChem (CID 58149396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).