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

C30H36N2O5 — CID 129065330

IUPACmethyl (E)-2-[(1R,6R,7S)-6-ethyl-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate
SMILESCC[C@H]1CN2CC[C@]3(C(=O)N(Cc4cccc(OC)c4)c4ccccc43)C2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C30H36N2O5/c1-5-21-18-31-14-13-30(27(31)16-23(21)24(19-35-2)28(33)37-4)25-11-6-7-12-26(25)32(29(30)34)17-20-9-8-10-22(15-20)36-3/h6-12,15,19,21,23,27H,5,13-14,16-18H2,1-4H3/b24-19+/t21-,23-,27?,30+/m0/s1
InChIKeyWJROUUVYQVEEOB-MMUQUFRESA-N
MW504.63 g/mol
LogP4.30
Rot. Bonds7

About methyl (E)-2-[(1R,6R,7S)-6-ethyl-1'-[(3-methoxyphenyl)methyl]-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)-6-ethyl-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate (PubChem CID 129065330) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is methyl (E)-2-[(1R,6R,7S)-6-ethyl-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(1R,6R,7S)-6-ethyl-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate
PubChem CID129065330
Molecular FormulaC30H36N2O5
Molecular Weight504.63 g/mol
Exact Mass504.26
IUPAC Namemethyl (E)-2-[(1R,6R,7S)-6-ethyl-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate
SMILESCC[C@H]1CN2CC[C@]3(C(=O)N(Cc4cccc(OC)c4)c4ccccc43)C2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C30H36N2O5/c1-5-21-18-31-14-13-30(27(31)16-23(21)24(19-35-2)28(33)37-4)25-11-6-7-12-26(25)32(29(30)34)17-20-9-8-10-22(15-20)36-3/h6-12,15,19,21,23,27H,5,13-14,16-18H2,1-4H3/b24-19+/t21-,23-,27?,30+/m0/s1
InChIKeyWJROUUVYQVEEOB-MMUQUFRESA-N
XLogP4.30
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.30
H-Bond Donors ≤ 50
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-[(1R,6R,7S)-6-ethyl-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate with MolForge

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Related Compounds

methyl (E)-2-[(1R,6R,7S)-1'-[(4-bromophenyl)methyl]-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate
CID 90466442
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
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,8aS)-1'-[8-(3,4-dimethoxyphenoxy)octyl]-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate
CID 121368991
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-[(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-[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 (Z)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 15764978
methyl (Z)-2-[(7aS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 130473898
methyl (Z)-2-(3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate
CID 134610750
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 (Z)-3-[(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]-2-methoxyprop-2-enoate
CID 163086039

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(1R,6R,7S)-6-ethyl-1'-[(3-methoxyphenyl)methyl]-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)-6-ethyl-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate (CID 129065330) is methyl (E)-2-[(1R,6R,7S)-6-ethyl-1'-[(3-methoxyphenyl)methyl]-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)-6-ethyl-1'-[(3-methoxyphenyl)methyl]-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)-6-ethyl-1'-[(3-methoxyphenyl)methyl]-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(Cc4cccc(OC)c4)c4ccccc43)C2C[C@@H]1/C(=C\OC)C(=O)OC.
What is the InChIKey of methyl (E)-2-[(1R,6R,7S)-6-ethyl-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate?
The InChIKey is WJROUUVYQVEEOB-MMUQUFRESA-N. The full InChI is InChI=1S/C30H36N2O5/c1-5-21-18-31-14-13-30(27(31)16-23(21)24(19-35-2)28(33)37-4)25-11-6-7-12-26(25)32(29(30)34)17-20-9-8-10-22(15-20)36-3/h6-12,15,19,21,23,27H,5,13-14,16-18H2,1-4H3/b24-19+/t21-,23-,27?,30+/m0/s1.
What are the key properties of methyl (E)-2-[(1R,6R,7S)-6-ethyl-1'-[(3-methoxyphenyl)methyl]-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)-6-ethyl-1'-[(3-methoxyphenyl)methyl]-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 504.63 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(1R,6R,7S)-6-ethyl-1'-[(3-methoxyphenyl)methyl]-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 129065330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).