(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

C26H30N2O6 — CID 122656252

IUPAC(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
SMILESCC[C@@H]1CN2CCC3(Nc4ccc(-c5ccoc5)c(OC)c4C3=O)C2C[C@@H]1/C(=C\OC)C(=O)O
InChIInChI=1S/C26H30N2O6/c1-4-15-12-28-9-8-26(21(28)11-18(15)19(14-32-2)25(30)31)24(29)22-20(27-26)6-5-17(23(22)33-3)16-7-10-34-13-16/h5-7,10,13-15,18,21,27H,4,8-9,11-12H2,1-3H3,(H,30,31)/b19-14+/t15-,18+,21?,26?/m1/s1
InChIKeyBRLXBTFUVFMCSC-JKQZGEIUSA-N
MW466.53 g/mol
LogP4.04
Rot. Bonds6

About (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

(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 (PubChem CID 122656252) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122656252
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Name(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
SMILESCC[C@@H]1CN2CCC3(Nc4ccc(-c5ccoc5)c(OC)c4C3=O)C2C[C@@H]1/C(=C\OC)C(=O)O
InChIInChI=1S/C26H30N2O6/c1-4-15-12-28-9-8-26(21(28)11-18(15)19(14-32-2)25(30)31)24(29)22-20(27-26)6-5-17(23(22)33-3)16-7-10-34-13-16/h5-7,10,13-15,18,21,27H,4,8-9,11-12H2,1-3H3,(H,30,31)/b19-14+/t15-,18+,21?,26?/m1/s1
InChIKeyBRLXBTFUVFMCSC-JKQZGEIUSA-N
XLogP4.04
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.04
H-Bond Donors ≤ 52
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 (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1CN2CCC3(Nc4ccc(-c5ccoc5)c(OC)c4C3=O)C2C[C@@H]1/C(=C\OC)C(=O)O.
What is the InChIKey of (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?
The InChIKey is BRLXBTFUVFMCSC-JKQZGEIUSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-4-15-12-28-9-8-26(21(28)11-18(15)19(14-32-2)25(30)31)24(29)22-20(27-26)6-5-17(23(22)33-3)16-7-10-34-13-16/h5-7,10,13-15,18,21,27H,4,8-9,11-12H2,1-3H3,(H,30,31)/b19-14+/t15-,18+,21?,26?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 466.53 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122656252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).