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

C24H25N3O3 — CID 58149406

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

propan-2-yl 2-[(2S)-7-cyano-4-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate (PubChem CID 58149406) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is propan-2-yl 2-[(2S)-7-cyano-4-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(2S)-7-cyano-4-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate
• PubChem CID: 58149406
• Molecular Formula: C24H25N3O3
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.19
• IUPAC Name: propan-2-yl 2-[(2S)-7-cyano-4-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate
• SMILES: COc1cccnc1Cn1c2c(c3cc(C#N)ccc31)C[C@H](CC(=O)OC(C)C)C2
• InChI: InChI=1S/C24H25N3O3/c1-15(2)30-24(28)12-17-10-19-18-9-16(13-25)6-7-21(18)27(22(19)11-17)14-20-23(29-3)5-4-8-26-20/h4-9,15,17H,10-12,14H2,1-3H3/t17-/m0/s1
• InChIKey: VMZRZHWMTZCLOM-KRWDZBQOSA-N
• XLogP: 4.02
• TPSA: 77.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
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-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate?

The IUPAC name of propan-2-yl 2-[(2S)-7-cyano-4-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate (CID 58149406) is propan-2-yl 2-[(2S)-7-cyano-4-[(3-methoxy-2-pyridinyl)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-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate?

The canonical SMILES for propan-2-yl 2-[(2S)-7-cyano-4-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate is COc1cccnc1Cn1c2c(c3cc(C#N)ccc31)C[C@H](CC(=O)OC(C)C)C2.

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

The InChIKey is VMZRZHWMTZCLOM-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-15(2)30-24(28)12-17-10-19-18-9-16(13-25)6-7-21(18)27(22(19)11-17)14-20-23(29-3)5-4-8-26-20/h4-9,15,17H,10-12,14H2,1-3H3/t17-/m0/s1.

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

propan-2-yl 2-[(2S)-7-cyano-4-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate has a molecular weight of 403.48 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 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-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate is sourced from PubChem (CID 58149406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).