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

C24H32N2O5 — CID 178142584

IUPACmethyl (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
SMILESCC[C@@H]1CN2CC[C@]3(Nc4ccc(C)c(OC)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C24H32N2O5/c1-6-15-12-26-10-9-24(19(26)11-16(15)17(13-29-3)23(28)31-5)22(27)20-18(25-24)8-7-14(2)21(20)30-4/h7-8,13,15-16,19,25H,6,9-12H2,1-5H3/b17-13+/t15-,16+,19+,24+/m1/s1
InChIKeyNKLWUFMQBHNAHB-WULFEUASSA-N
MW428.53 g/mol
LogP3.17
Rot. Bonds5

About 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

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 (PubChem CID 178142584) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID178142584
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Namemethyl (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
SMILESCC[C@@H]1CN2CC[C@]3(Nc4ccc(C)c(OC)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C24H32N2O5/c1-6-15-12-26-10-9-24(19(26)11-16(15)17(13-29-3)23(28)31-5)22(27)20-18(25-24)8-7-14(2)21(20)30-4/h7-8,13,15-16,19,25H,6,9-12H2,1-5H3/b17-13+/t15-,16+,19+,24+/m1/s1
InChIKeyNKLWUFMQBHNAHB-WULFEUASSA-N
XLogP3.17
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.17
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-methoxy-5-methyl-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-methoxy-5-methyl-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-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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1CN2CC[C@]3(Nc4ccc(C)c(OC)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-methoxy-5-methyl-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate?
The InChIKey is NKLWUFMQBHNAHB-WULFEUASSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-6-15-12-26-10-9-24(19(26)11-16(15)17(13-29-3)23(28)31-5)22(27)20-18(25-24)8-7-14(2)21(20)30-4/h7-8,13,15-16,19,25H,6,9-12H2,1-5H3/b17-13+/t15-,16+,19+,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 428.53 g/mol, XLogP of 3.17, 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-methoxy-5-methyl-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 178142584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).