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

C27H32N2O4S — CID 178142599

IUPACmethyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-(5-methylthiophen-2-yl)-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(-c5ccc(C)s5)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C27H32N2O4S/c1-5-17-14-29-12-11-27(23(29)13-19(17)20(15-32-3)26(31)33-4)25(30)24-18(7-6-8-21(24)28-27)22-10-9-16(2)34-22/h6-10,15,17,19,23,28H,5,11-14H2,1-4H3/b20-15+/t17-,19+,23+,27+/m1/s1
InChIKeyCAQDCDVBHYADOA-IHJNJAJESA-N
MW480.63 g/mol
LogP4.89
Rot. Bonds5

About methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-(5-methylthiophen-2-yl)-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-(5-methylthiophen-2-yl)-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate (PubChem CID 178142599) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-(5-methylthiophen-2-yl)-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-(5-methylthiophen-2-yl)-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
PubChem CID178142599
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC Namemethyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-(5-methylthiophen-2-yl)-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(-c5ccc(C)s5)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C27H32N2O4S/c1-5-17-14-29-12-11-27(23(29)13-19(17)20(15-32-3)26(31)33-4)25(30)24-18(7-6-8-21(24)28-27)22-10-9-16(2)34-22/h6-10,15,17,19,23,28H,5,11-14H2,1-4H3/b20-15+/t17-,19+,23+,27+/m1/s1
InChIKeyCAQDCDVBHYADOA-IHJNJAJESA-N
XLogP4.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(5-methylthiophen-2-yl)-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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Related Compounds

methyl (E)-2-[(2S,6'S,7'S)-4-cyano-6'-ethyl-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
CID 122656132
methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-methoxy-5-methyl-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
CID 178142584
methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-3-oxo-4-(2-phenylethoxy)spiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
CID 178142604
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
methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-6-fluoro-4-methoxy-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
CID 146389215
methyl (E)-2-[(3S,6'R,7'S)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
CID 66545963
methyl (E)-2-[(3R,6'R,7'S,8'aR)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
CID 90468042
methyl (E)-2-[(3R,6'R,7'R,8'aR)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
CID 125463300
(E)-2-[(6'S,7'S)-6'-ethyl-5-(furan-3-yl)-4-methoxy-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoic acid
CID 122656252
(2S,6'S,7'S,8'aS)-6'-ethyl-4-methoxy-7'-[(E)-1-methoxy-3,3-dimethylpent-1-en-2-yl]spiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-3-one
CID 130473932
methyl 2-(6'-ethyl-5-hydroxy-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl)-3-methoxyprop-2-enoate
CID 162817789
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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-(5-methylthiophen-2-yl)-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-(5-methylthiophen-2-yl)-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate (CID 178142599) is methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-(5-methylthiophen-2-yl)-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-(5-methylthiophen-2-yl)-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-(5-methylthiophen-2-yl)-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(-c5ccc(C)s5)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-(5-methylthiophen-2-yl)-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate?
The InChIKey is CAQDCDVBHYADOA-IHJNJAJESA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-5-17-14-29-12-11-27(23(29)13-19(17)20(15-32-3)26(31)33-4)25(30)24-18(7-6-8-21(24)28-27)22-10-9-16(2)34-22/h6-10,15,17,19,23,28H,5,11-14H2,1-4H3/b20-15+/t17-,19+,23+,27+/m1/s1.
What are the key properties of methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-(5-methylthiophen-2-yl)-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-(5-methylthiophen-2-yl)-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 480.63 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-(5-methylthiophen-2-yl)-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 178142599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).