ethyl (3aR,8bS)-2-(2-methoxy-2-oxoethyl)-8b-methyl-1-phenylmethoxy-3,4-dihydro-2H-indeno[1,2-b]pyrrole-3a-carboxylate

C25H29NO5 — CID 11625991

IUPACethyl (3aR,8bS)-2-(2-methoxy-2-oxoethyl)-8b-methyl-1-phenylmethoxy-3,4-dihydro-2H-indeno[1,2-b]pyrrole-3a-carboxylate
SMILESCCOC(=O)[C@@]12Cc3ccccc3[C@]1(C)N(OCc1ccccc1)C(CC(=O)OC)C2
InChIInChI=1S/C25H29NO5/c1-4-30-23(28)25-15-19-12-8-9-13-21(19)24(25,2)26(20(16-25)14-22(27)29-3)31-17-18-10-6-5-7-11-18/h5-13,20H,4,14-17H2,1-3H3/t20?,24-,25-/m0/s1
InChIKeyUPDSHPODJFNUNF-PTOFZMKOSA-N
MW423.51 g/mol
LogP3.78
Rot. Bonds7

About ethyl (3aR,8bS)-2-(2-methoxy-2-oxoethyl)-8b-methyl-1-phenylmethoxy-3,4-dihydro-2H-indeno[1,2-b]pyrrole-3a-carboxylate

ethyl (3aR,8bS)-2-(2-methoxy-2-oxoethyl)-8b-methyl-1-phenylmethoxy-3,4-dihydro-2H-indeno[1,2-b]pyrrole-3a-carboxylate (PubChem CID 11625991) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is ethyl (3aR,8bS)-2-(2-methoxy-2-oxoethyl)-8b-methyl-1-phenylmethoxy-3,4-dihydro-2H-indeno[1,2-b]pyrrole-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,8bS)-2-(2-methoxy-2-oxoethyl)-8b-methyl-1-phenylmethoxy-3,4-dihydro-2H-indeno[1,2-b]pyrrole-3a-carboxylate
PubChem CID11625991
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Nameethyl (3aR,8bS)-2-(2-methoxy-2-oxoethyl)-8b-methyl-1-phenylmethoxy-3,4-dihydro-2H-indeno[1,2-b]pyrrole-3a-carboxylate
SMILESCCOC(=O)[C@@]12Cc3ccccc3[C@]1(C)N(OCc1ccccc1)C(CC(=O)OC)C2
InChIInChI=1S/C25H29NO5/c1-4-30-23(28)25-15-19-12-8-9-13-21(19)24(25,2)26(20(16-25)14-22(27)29-3)31-17-18-10-6-5-7-11-18/h5-13,20H,4,14-17H2,1-3H3/t20?,24-,25-/m0/s1
InChIKeyUPDSHPODJFNUNF-PTOFZMKOSA-N
XLogP3.78
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3aR,8bS)-2-(2-methoxy-2-oxoethyl)-8b-methyl-1-phenylmethoxy-3,4-dihydro-2H-indeno[1,2-b]pyrrole-3a-carboxylate with MolForge

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Related Compounds

ethyl 8b-(methoxyamino)-1,2,3,4-tetrahydrocyclopenta[a]indene-3a-carboxylate
CID 10880345
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CID 10379421
ethyl 4-(2-methoxy-2-oxoethyl)-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 11560893
methyl (2S,3aR,6aS)-2-benzyl-6a-methyl-1-phenylmethoxy-3,4-dihydro-2H-cyclopenta[b]pyrrole-3a-carboxylate
CID 139068886
diethyl 3-phenylmethoxycyclopentane-1,1-dicarboxylate
CID 18970180
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CID 10735531
benzyl (2S,5S)-2-(4,5-dioxoheptyl)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 102048859
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CID 5103409
9-O-benzyl 7-O-ethyl 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936401
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
ethyl 8-methyltricyclo[3.2.1.03,8]octane-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,8bS)-2-(2-methoxy-2-oxoethyl)-8b-methyl-1-phenylmethoxy-3,4-dihydro-2H-indeno[1,2-b]pyrrole-3a-carboxylate?
The IUPAC name of ethyl (3aR,8bS)-2-(2-methoxy-2-oxoethyl)-8b-methyl-1-phenylmethoxy-3,4-dihydro-2H-indeno[1,2-b]pyrrole-3a-carboxylate (CID 11625991) is ethyl (3aR,8bS)-2-(2-methoxy-2-oxoethyl)-8b-methyl-1-phenylmethoxy-3,4-dihydro-2H-indeno[1,2-b]pyrrole-3a-carboxylate.
What is the SMILES notation for ethyl (3aR,8bS)-2-(2-methoxy-2-oxoethyl)-8b-methyl-1-phenylmethoxy-3,4-dihydro-2H-indeno[1,2-b]pyrrole-3a-carboxylate?
The canonical SMILES for ethyl (3aR,8bS)-2-(2-methoxy-2-oxoethyl)-8b-methyl-1-phenylmethoxy-3,4-dihydro-2H-indeno[1,2-b]pyrrole-3a-carboxylate is CCOC(=O)[C@@]12Cc3ccccc3[C@]1(C)N(OCc1ccccc1)C(CC(=O)OC)C2.
What is the InChIKey of ethyl (3aR,8bS)-2-(2-methoxy-2-oxoethyl)-8b-methyl-1-phenylmethoxy-3,4-dihydro-2H-indeno[1,2-b]pyrrole-3a-carboxylate?
The InChIKey is UPDSHPODJFNUNF-PTOFZMKOSA-N. The full InChI is InChI=1S/C25H29NO5/c1-4-30-23(28)25-15-19-12-8-9-13-21(19)24(25,2)26(20(16-25)14-22(27)29-3)31-17-18-10-6-5-7-11-18/h5-13,20H,4,14-17H2,1-3H3/t20?,24-,25-/m0/s1.
What are the key properties of ethyl (3aR,8bS)-2-(2-methoxy-2-oxoethyl)-8b-methyl-1-phenylmethoxy-3,4-dihydro-2H-indeno[1,2-b]pyrrole-3a-carboxylate?
ethyl (3aR,8bS)-2-(2-methoxy-2-oxoethyl)-8b-methyl-1-phenylmethoxy-3,4-dihydro-2H-indeno[1,2-b]pyrrole-3a-carboxylate has a molecular weight of 423.51 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,8bS)-2-(2-methoxy-2-oxoethyl)-8b-methyl-1-phenylmethoxy-3,4-dihydro-2H-indeno[1,2-b]pyrrole-3a-carboxylate is sourced from PubChem (CID 11625991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).