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

C30H36N2O5 — CID 178142604

IUPACmethyl (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
SMILESCC[C@@H]1CN2CC[C@]3(Nc4cccc(OCCc5ccccc5)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C30H36N2O5/c1-4-21-18-32-15-14-30(26(32)17-22(21)23(19-35-2)29(34)36-3)28(33)27-24(31-30)11-8-12-25(27)37-16-13-20-9-6-5-7-10-20/h5-12,19,21-22,26,31H,4,13-18H2,1-3H3/b23-19+/t21-,22+,26+,30+/m1/s1
InChIKeyAWMYIXUGYYGJBJ-PAKGBSETSA-N
MW504.63 g/mol
LogP4.48
Rot. Bonds8

About 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

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 (PubChem CID 178142604) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID178142604
Molecular FormulaC30H36N2O5
Molecular Weight504.63 g/mol
Exact Mass504.26
IUPAC Namemethyl (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
SMILESCC[C@@H]1CN2CC[C@]3(Nc4cccc(OCCc5ccccc5)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C30H36N2O5/c1-4-21-18-32-15-14-30(26(32)17-22(21)23(19-35-2)29(34)36-3)28(33)27-24(31-30)11-8-12-25(27)37-16-13-20-9-6-5-7-10-20/h5-12,19,21-22,26,31H,4,13-18H2,1-3H3/b23-19+/t21-,22+,26+,30+/m1/s1
InChIKeyAWMYIXUGYYGJBJ-PAKGBSETSA-N
XLogP4.48
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.48
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-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 with MolForge

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Related Compounds

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)-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-(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
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
methyl (E)-2-[(1R,6R,7S,8aS)-6-ethyl-2'-oxo-1'-[6-(4-phenylmethoxyphenoxy)hexyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate
CID 121367726
methyl (E)-2-[(1R,6R,7S)-6-ethyl-2'-oxo-1'-[8-(4-phenylmethoxyphenoxy)octyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate
CID 129057720
(Z)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoic acid
CID 134715415
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1CN2CC[C@]3(Nc4cccc(OCCc5ccccc5)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-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?
The InChIKey is AWMYIXUGYYGJBJ-PAKGBSETSA-N. The full InChI is InChI=1S/C30H36N2O5/c1-4-21-18-32-15-14-30(26(32)17-22(21)23(19-35-2)29(34)36-3)28(33)27-24(31-30)11-8-12-25(27)37-16-13-20-9-6-5-7-10-20/h5-12,19,21-22,26,31H,4,13-18H2,1-3H3/b23-19+/t21-,22+,26+,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 504.63 g/mol, XLogP of 4.48, 8 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-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 is sourced from PubChem (CID 178142604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).