methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-[3-(4-fluorophenyl)propyl]-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate

C31H37FN2O4 — CID 178142621

IUPACmethyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-[3-(4-fluorophenyl)propyl]-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
SMILESCC[C@@H]1CN2CC[C@]3(Nc4cccc(CCCc5ccc(F)cc5)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C31H37FN2O4/c1-4-21-18-34-16-15-31(27(34)17-24(21)25(19-37-2)30(36)38-3)29(35)28-22(9-6-10-26(28)33-31)8-5-7-20-11-13-23(32)14-12-20/h6,9-14,19,21,24,27,33H,4-5,7-8,15-18H2,1-3H3/b25-19+/t21-,24+,27+,31+/m1/s1
InChIKeyKKIKOYNIVLZKNW-LWIVBGRFSA-N
MW520.65 g/mol
LogP5.17
Rot. Bonds8

About methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-[3-(4-fluorophenyl)propyl]-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate

methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-[3-(4-fluorophenyl)propyl]-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate (PubChem CID 178142621) has the molecular formula C31H37FN2O4 and a molecular weight of 520.65 g/mol. Its IUPAC name is methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-[3-(4-fluorophenyl)propyl]-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-[3-(4-fluorophenyl)propyl]-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
PubChem CID178142621
Molecular FormulaC31H37FN2O4
Molecular Weight520.65 g/mol
Exact Mass520.27
IUPAC Namemethyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-[3-(4-fluorophenyl)propyl]-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
SMILESCC[C@@H]1CN2CC[C@]3(Nc4cccc(CCCc5ccc(F)cc5)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C31H37FN2O4/c1-4-21-18-34-16-15-31(27(34)17-24(21)25(19-37-2)30(36)38-3)29(35)28-22(9-6-10-26(28)33-31)8-5-7-20-11-13-23(32)14-12-20/h6,9-14,19,21,24,27,33H,4-5,7-8,15-18H2,1-3H3/b25-19+/t21-,24+,27+,31+/m1/s1
InChIKeyKKIKOYNIVLZKNW-LWIVBGRFSA-N
XLogP5.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-[3-(4-fluorophenyl)propyl]-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-[3-(4-fluorophenyl)propyl]-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-[3-(4-fluorophenyl)propyl]-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate (CID 178142621) is methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-[3-(4-fluorophenyl)propyl]-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-[3-(4-fluorophenyl)propyl]-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-[3-(4-fluorophenyl)propyl]-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate is CC[C@@H]1CN2CC[C@]3(Nc4cccc(CCCc5ccc(F)cc5)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC.
What is the InChIKey of methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-[3-(4-fluorophenyl)propyl]-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate?
The InChIKey is KKIKOYNIVLZKNW-LWIVBGRFSA-N. The full InChI is InChI=1S/C31H37FN2O4/c1-4-21-18-34-16-15-31(27(34)17-24(21)25(19-37-2)30(36)38-3)29(35)28-22(9-6-10-26(28)33-31)8-5-7-20-11-13-23(32)14-12-20/h6,9-14,19,21,24,27,33H,4-5,7-8,15-18H2,1-3H3/b25-19+/t21-,24+,27+,31+/m1/s1.
What are the key properties of methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-[3-(4-fluorophenyl)propyl]-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate?
methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-[3-(4-fluorophenyl)propyl]-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate has a molecular weight of 520.65 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-[3-(4-fluorophenyl)propyl]-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 178142621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).