molecular iodine;propan-2-yl N-[(2S)-7-cyano-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate;propan-2-yl N-[(2S)-7-cyano-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]carbamate;pyridin-2-ylmethanol;triiodide

C44H46I5N8O5- — CID 160968572

About molecular iodine;propan-2-yl N-[(2S)-7-cyano-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate;propan-2-yl N-[(2S)-7-cyano-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]carbamate;pyridin-2-ylmethanol;triiodide

molecular iodine;propan-2-yl N-[(2S)-7-cyano-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate;propan-2-yl N-[(2S)-7-cyano-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]carbamate;pyridin-2-ylmethanol;triiodide (PubChem CID 160968572) has the molecular formula C44H46I5N8O5- and a molecular weight of 1401.42 g/mol. Its IUPAC name is molecular iodine;propan-2-yl N-[(2S)-7-cyano-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate;propan-2-yl N-[(2S)-7-cyano-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]carbamate;pyridin-2-ylmethanol;triiodide.

Molecular Properties

• Compound Name: molecular iodine;propan-2-yl N-[(2S)-7-cyano-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate;propan-2-yl N-[(2S)-7-cyano-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]carbamate;pyridin-2-ylmethanol;triiodide
• PubChem CID: 160968572
• Molecular Formula: C44H46I5N8O5-
• Molecular Weight: 1401.42 g/mol
• Exact Mass: 1400.88
• IUPAC Name: molecular iodine;propan-2-yl N-[(2S)-7-cyano-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate;propan-2-yl N-[(2S)-7-cyano-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]carbamate;pyridin-2-ylmethanol;triiodide
• SMILES: CC(C)OC(=O)N[C@@H]1Cc2[nH]c3ccc(C#N)cc3c2C1.CC(C)OC(=O)N[C@H]1Cc2c(n(Cc3ccccn3)c3ccc(C#N)cc23)C1.II.I[I-]I.OCc1ccccn1
• InChI: InChI=1S/C22H22N4O2.C16H17N3O2.C6H7NO.I3.I2/c1-14(2)28-22(27)25-17-10-19-18-9-15(12-23)6-7-20(18)26(21(19)11-17)13-16-5-3-4-8-24-16;1-9(2)21-16(20)18-11-6-13-12-5-10(8-17)3-4-14(12)19-15(13)7-11;8-5-6-3-1-2-4-7-6;1-3-2;1-2/h3-9,14,17H,10-11,13H2,1-2H3,(H,25,27);3-5,9,11,19H,6-7H2,1-2H3,(H,18,20);1-4,8H,5H2;;/q;;;-1;/t17-;11-;;;/m00.../s1
• InChIKey: BUPSYXOWDXMTLO-XAMWNFFBSA-N
• XLogP: 7.32
• TPSA: 190.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1401.42
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of molecular iodine;propan-2-yl N-[(2S)-7-cyano-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate;propan-2-yl N-[(2S)-7-cyano-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]carbamate;pyridin-2-ylmethanol;triiodide?

The IUPAC name of molecular iodine;propan-2-yl N-[(2S)-7-cyano-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate;propan-2-yl N-[(2S)-7-cyano-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]carbamate;pyridin-2-ylmethanol;triiodide (CID 160968572) is molecular iodine;propan-2-yl N-[(2S)-7-cyano-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate;propan-2-yl N-[(2S)-7-cyano-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]carbamate;pyridin-2-ylmethanol;triiodide.

What is the SMILES notation for molecular iodine;propan-2-yl N-[(2S)-7-cyano-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate;propan-2-yl N-[(2S)-7-cyano-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]carbamate;pyridin-2-ylmethanol;triiodide?

The canonical SMILES for molecular iodine;propan-2-yl N-[(2S)-7-cyano-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate;propan-2-yl N-[(2S)-7-cyano-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]carbamate;pyridin-2-ylmethanol;triiodide is CC(C)OC(=O)N[C@@H]1Cc2[nH]c3ccc(C#N)cc3c2C1.CC(C)OC(=O)N[C@H]1Cc2c(n(Cc3ccccn3)c3ccc(C#N)cc23)C1.II.I[I-]I.OCc1ccccn1.

What is the InChIKey of molecular iodine;propan-2-yl N-[(2S)-7-cyano-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate;propan-2-yl N-[(2S)-7-cyano-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]carbamate;pyridin-2-ylmethanol;triiodide?

The InChIKey is BUPSYXOWDXMTLO-XAMWNFFBSA-N. The full InChI is InChI=1S/C22H22N4O2.C16H17N3O2.C6H7NO.I3.I2/c1-14(2)28-22(27)25-17-10-19-18-9-15(12-23)6-7-20(18)26(21(19)11-17)13-16-5-3-4-8-24-16;1-9(2)21-16(20)18-11-6-13-12-5-10(8-17)3-4-14(12)19-15(13)7-11;8-5-6-3-1-2-4-7-6;1-3-2;1-2/h3-9,14,17H,10-11,13H2,1-2H3,(H,25,27);3-5,9,11,19H,6-7H2,1-2H3,(H,18,20);1-4,8H,5H2;;/q;;;-1;/t17-;11-;;;/m00.../s1.

What are the key properties of molecular iodine;propan-2-yl N-[(2S)-7-cyano-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate;propan-2-yl N-[(2S)-7-cyano-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]carbamate;pyridin-2-ylmethanol;triiodide?

molecular iodine;propan-2-yl N-[(2S)-7-cyano-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate;propan-2-yl N-[(2S)-7-cyano-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]carbamate;pyridin-2-ylmethanol;triiodide has a molecular weight of 1401.42 g/mol, XLogP of 7.32, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for molecular iodine;propan-2-yl N-[(2S)-7-cyano-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate;propan-2-yl N-[(2S)-7-cyano-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]carbamate;pyridin-2-ylmethanol;triiodide is sourced from PubChem (CID 160968572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).