iodo (E)-3-[4-(3-methyl-2-pent-4-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-3,5-bis(phosphanyl)phenyl]prop-2-enoate

C26H29IN2O2P2 — CID 155062486

About iodo (E)-3-[4-(3-methyl-2-pent-4-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-3,5-bis(phosphanyl)phenyl]prop-2-enoate

iodo (E)-3-[4-(3-methyl-2-pent-4-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-3,5-bis(phosphanyl)phenyl]prop-2-enoate (PubChem CID 155062486) has the molecular formula C26H29IN2O2P2 and a molecular weight of 590.38 g/mol. Its IUPAC name is iodo (E)-3-[4-(3-methyl-2-pent-4-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-3,5-bis(phosphanyl)phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: iodo (E)-3-[4-(3-methyl-2-pent-4-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-3,5-bis(phosphanyl)phenyl]prop-2-enoate
• PubChem CID: 155062486
• Molecular Formula: C26H29IN2O2P2
• Molecular Weight: 590.38 g/mol
• Exact Mass: 590.07
• IUPAC Name: iodo (E)-3-[4-(3-methyl-2-pent-4-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-3,5-bis(phosphanyl)phenyl]prop-2-enoate
• SMILES: C=CCCCN1C(C)Cc2c([nH]c3ccccc23)C1c1c(P)cc(/C=C/C(=O)OI)cc1P
• InChI: InChI=1S/C26H29IN2O2P2/c1-3-4-7-12-29-16(2)13-19-18-8-5-6-9-20(18)28-25(19)26(29)24-21(32)14-17(15-22(24)33)10-11-23(30)31-27/h3,5-6,8-11,14-16,26,28H,1,4,7,12-13,32-33H2,2H3/b11-10+
• InChIKey: AAUYEYXCYAHLMK-ZHACJKMWSA-N
• XLogP: 5.38
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.38
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iodo (E)-3-[4-(3-methyl-2-pent-4-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-3,5-bis(phosphanyl)phenyl]prop-2-enoate?

The IUPAC name of iodo (E)-3-[4-(3-methyl-2-pent-4-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-3,5-bis(phosphanyl)phenyl]prop-2-enoate (CID 155062486) is iodo (E)-3-[4-(3-methyl-2-pent-4-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-3,5-bis(phosphanyl)phenyl]prop-2-enoate.

What is the SMILES notation for iodo (E)-3-[4-(3-methyl-2-pent-4-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-3,5-bis(phosphanyl)phenyl]prop-2-enoate?

The canonical SMILES for iodo (E)-3-[4-(3-methyl-2-pent-4-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-3,5-bis(phosphanyl)phenyl]prop-2-enoate is C=CCCCN1C(C)Cc2c([nH]c3ccccc23)C1c1c(P)cc(/C=C/C(=O)OI)cc1P.

What is the InChIKey of iodo (E)-3-[4-(3-methyl-2-pent-4-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-3,5-bis(phosphanyl)phenyl]prop-2-enoate?

The InChIKey is AAUYEYXCYAHLMK-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H29IN2O2P2/c1-3-4-7-12-29-16(2)13-19-18-8-5-6-9-20(18)28-25(19)26(29)24-21(32)14-17(15-22(24)33)10-11-23(30)31-27/h3,5-6,8-11,14-16,26,28H,1,4,7,12-13,32-33H2,2H3/b11-10+.

What are the key properties of iodo (E)-3-[4-(3-methyl-2-pent-4-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-3,5-bis(phosphanyl)phenyl]prop-2-enoate?

iodo (E)-3-[4-(3-methyl-2-pent-4-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-3,5-bis(phosphanyl)phenyl]prop-2-enoate has a molecular weight of 590.38 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iodo (E)-3-[4-(3-methyl-2-pent-4-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-3,5-bis(phosphanyl)phenyl]prop-2-enoate is sourced from PubChem (CID 155062486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).