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

C29H33BrN2O4 — CID 90466442

IUPACmethyl (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
SMILESCC[C@H]1CN2CC[C@]3(C(=O)N(Cc4ccc(Br)cc4)c4ccccc43)C2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C29H33BrN2O4/c1-4-20-17-31-14-13-29(26(31)15-22(20)23(18-35-2)27(33)36-3)24-7-5-6-8-25(24)32(28(29)34)16-19-9-11-21(30)12-10-19/h5-12,18,20,22,26H,4,13-17H2,1-3H3/b23-18+/t20-,22-,26?,29+/m0/s1
InChIKeyIDUGVWOXDDOVQP-FNEOIRBMSA-N
MW553.50 g/mol
LogP5.06
Rot. Bonds6

About 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

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 (PubChem CID 90466442) has the molecular formula C29H33BrN2O4 and a molecular weight of 553.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID90466442
Molecular FormulaC29H33BrN2O4
Molecular Weight553.50 g/mol
Exact Mass552.16
IUPAC Namemethyl (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
SMILESCC[C@H]1CN2CC[C@]3(C(=O)N(Cc4ccc(Br)cc4)c4ccccc43)C2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C29H33BrN2O4/c1-4-20-17-31-14-13-29(26(31)15-22(20)23(18-35-2)27(33)36-3)24-7-5-6-8-25(24)32(28(29)34)16-19-9-11-21(30)12-10-19/h5-12,18,20,22,26H,4,13-17H2,1-3H3/b23-18+/t20-,22-,26?,29+/m0/s1
InChIKeyIDUGVWOXDDOVQP-FNEOIRBMSA-N
XLogP5.06
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.50
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1CN2CC[C@]3(C(=O)N(Cc4ccc(Br)cc4)c4ccccc43)C2C[C@@H]1/C(=C\OC)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is IDUGVWOXDDOVQP-FNEOIRBMSA-N. The full InChI is InChI=1S/C29H33BrN2O4/c1-4-20-17-31-14-13-29(26(31)15-22(20)23(18-35-2)27(33)36-3)24-7-5-6-8-25(24)32(28(29)34)16-19-9-11-21(30)12-10-19/h5-12,18,20,22,26H,4,13-17H2,1-3H3/b23-18+/t20-,22-,26?,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 553.50 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90466442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).