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

C22H28N2O4 — CID 153281479

IUPACmethyl (E)-2-[(6'S,7'R)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-4-hydroxybut-2-enoate
SMILESCC[C@@H]1CN2CCC3(C(=O)Nc4ccccc43)C2C[C@H]1/C(=C\CO)C(=O)OC
InChIInChI=1S/C22H28N2O4/c1-3-14-13-24-10-9-22(17-6-4-5-7-18(17)23-21(22)27)19(24)12-16(14)15(8-11-25)20(26)28-2/h4-8,14,16,19,25H,3,9-13H2,1-2H3,(H,23,27)/b15-8+/t14-,16-,19?,22?/m1/s1
InChIKeyKUGFTVOVTILRDE-ISBWFAHQSA-N
MW384.48 g/mol
LogP2.09
Rot. Bonds4

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

methyl (E)-2-[(6'S,7'R)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-4-hydroxybut-2-enoate (PubChem CID 153281479) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl (E)-2-[(6'S,7'R)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-4-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(6'S,7'R)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-4-hydroxybut-2-enoate
PubChem CID153281479
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namemethyl (E)-2-[(6'S,7'R)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-4-hydroxybut-2-enoate
SMILESCC[C@@H]1CN2CCC3(C(=O)Nc4ccccc43)C2C[C@H]1/C(=C\CO)C(=O)OC
InChIInChI=1S/C22H28N2O4/c1-3-14-13-24-10-9-22(17-6-4-5-7-18(17)23-21(22)27)19(24)12-16(14)15(8-11-25)20(26)28-2/h4-8,14,16,19,25H,3,9-13H2,1-2H3,(H,23,27)/b15-8+/t14-,16-,19?,22?/m1/s1
InChIKeyKUGFTVOVTILRDE-ISBWFAHQSA-N
XLogP2.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

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-[(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'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
(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 (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
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 2-[(3R,6'S,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-hydroxypropanoate
CID 118894193
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
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-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
methyl (3R,5'aR,8'S,9'R,9'aS,10'aS)-8'-hydroxy-2-oxospiro[1H-indole-3,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate
CID 15109290
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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(6'S,7'R)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-4-hydroxybut-2-enoate?
The IUPAC name of methyl (E)-2-[(6'S,7'R)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-4-hydroxybut-2-enoate (CID 153281479) is methyl (E)-2-[(6'S,7'R)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-4-hydroxybut-2-enoate.
What is the SMILES notation for methyl (E)-2-[(6'S,7'R)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-4-hydroxybut-2-enoate?
The canonical SMILES for methyl (E)-2-[(6'S,7'R)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-4-hydroxybut-2-enoate is CC[C@@H]1CN2CCC3(C(=O)Nc4ccccc43)C2C[C@H]1/C(=C\CO)C(=O)OC.
What is the InChIKey of methyl (E)-2-[(6'S,7'R)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-4-hydroxybut-2-enoate?
The InChIKey is KUGFTVOVTILRDE-ISBWFAHQSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-3-14-13-24-10-9-22(17-6-4-5-7-18(17)23-21(22)27)19(24)12-16(14)15(8-11-25)20(26)28-2/h4-8,14,16,19,25H,3,9-13H2,1-2H3,(H,23,27)/b15-8+/t14-,16-,19?,22?/m1/s1.
What are the key properties of methyl (E)-2-[(6'S,7'R)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-4-hydroxybut-2-enoate?
methyl (E)-2-[(6'S,7'R)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-4-hydroxybut-2-enoate has a molecular weight of 384.48 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(6'S,7'R)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-4-hydroxybut-2-enoate is sourced from PubChem (CID 153281479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).