methyl (E)-2-[(1R,6R,7S)-1'-(7-chloroheptyl)-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate

C29H41ClN2O4 — CID 129057706

About methyl (E)-2-[(1R,6R,7S)-1'-(7-chloroheptyl)-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate

methyl (E)-2-[(1R,6R,7S)-1'-(7-chloroheptyl)-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate (PubChem CID 129057706) has the molecular formula C29H41ClN2O4 and a molecular weight of 517.11 g/mol. Its IUPAC name is methyl (E)-2-[(1R,6R,7S)-1'-(7-chloroheptyl)-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-[(1R,6R,7S)-1'-(7-chloroheptyl)-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate
• PubChem CID: 129057706
• Molecular Formula: C29H41ClN2O4
• Molecular Weight: 517.11 g/mol
• Exact Mass: 516.28
• IUPAC Name: methyl (E)-2-[(1R,6R,7S)-1'-(7-chloroheptyl)-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate
• SMILES: CC[C@H]1CN2CC[C@]3(C(=O)N(CCCCCCCCl)c4ccccc43)C2C[C@@H]1/C(=C\OC)C(=O)OC
• InChI: InChI=1S/C29H41ClN2O4/c1-4-21-19-31-17-14-29(26(31)18-22(21)23(20-35-2)27(33)36-3)24-12-8-9-13-25(24)32(28(29)34)16-11-7-5-6-10-15-30/h8-9,12-13,20-22,26H,4-7,10-11,14-19H2,1-3H3/b23-20+/t21-,22-,26?,29+/m0/s1
• InChIKey: IHHWVRIXOYHMMR-XCTYAXDLSA-N
• XLogP: 5.28
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.11
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(1R,6R,7S)-1'-(7-chloroheptyl)-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate?

The IUPAC name of methyl (E)-2-[(1R,6R,7S)-1'-(7-chloroheptyl)-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate (CID 129057706) is methyl (E)-2-[(1R,6R,7S)-1'-(7-chloroheptyl)-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate.

What is the SMILES notation for methyl (E)-2-[(1R,6R,7S)-1'-(7-chloroheptyl)-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate?

The canonical SMILES for methyl (E)-2-[(1R,6R,7S)-1'-(7-chloroheptyl)-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate is CC[C@H]1CN2CC[C@]3(C(=O)N(CCCCCCCCl)c4ccccc43)C2C[C@@H]1/C(=C\OC)C(=O)OC.

What is the InChIKey of methyl (E)-2-[(1R,6R,7S)-1'-(7-chloroheptyl)-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate?

The InChIKey is IHHWVRIXOYHMMR-XCTYAXDLSA-N. The full InChI is InChI=1S/C29H41ClN2O4/c1-4-21-19-31-17-14-29(26(31)18-22(21)23(20-35-2)27(33)36-3)24-12-8-9-13-25(24)32(28(29)34)16-11-7-5-6-10-15-30/h8-9,12-13,20-22,26H,4-7,10-11,14-19H2,1-3H3/b23-20+/t21-,22-,26?,29+/m0/s1.

What are the key properties of methyl (E)-2-[(1R,6R,7S)-1'-(7-chloroheptyl)-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate?

methyl (E)-2-[(1R,6R,7S)-1'-(7-chloroheptyl)-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate has a molecular weight of 517.11 g/mol, XLogP of 5.28, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-[(1R,6R,7S)-1'-(7-chloroheptyl)-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 129057706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).