methyl (1R,2R,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate

C30H25NO5 — CID 41000551

IUPACmethyl (1R,2R,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate
SMILESCCOc1ccccc1[C@H]1[C@H](C(=O)OC)N2c3ccccc3C=C[C@H]2C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H25NO5/c1-3-36-23-15-9-7-13-21(23)25-26(29(34)35-2)31-22-14-8-4-10-18(22)16-17-24(31)30(25)27(32)19-11-5-6-12-20(19)28(30)33/h4-17,24-26H,3H2,1-2H3/t24-,25-,26+/m0/s1
InChIKeyJJWOTPKKGPXUFC-KKUQBAQOSA-N
MW479.53 g/mol
LogP4.69
Rot. Bonds4

About methyl (1R,2R,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate

methyl (1R,2R,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate (PubChem CID 41000551) has the molecular formula C30H25NO5 and a molecular weight of 479.53 g/mol. Its IUPAC name is methyl (1R,2R,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate
PubChem CID41000551
Molecular FormulaC30H25NO5
Molecular Weight479.53 g/mol
Exact Mass479.17
IUPAC Namemethyl (1R,2R,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate
SMILESCCOc1ccccc1[C@H]1[C@H](C(=O)OC)N2c3ccccc3C=C[C@H]2C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H25NO5/c1-3-36-23-15-9-7-13-21(23)25-26(29(34)35-2)31-22-14-8-4-10-18(22)16-17-24(31)30(25)27(32)19-11-5-6-12-20(19)28(30)33/h4-17,24-26H,3H2,1-2H3/t24-,25-,26+/m0/s1
InChIKeyJJWOTPKKGPXUFC-KKUQBAQOSA-N
XLogP4.69
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1R,2R,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate with MolForge

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Related Compounds

ethyl 2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate
CID 3363103
ethyl (1S,2S,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate
CID 92507826
(1R,2S,3aS)-1-benzoyl-2-(2-ethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 92507256
methyl 2-(2-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate
CID 3885640
(1R,2R,3aS)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 98230952
(1R,2R,3aS)-2-(2-ethoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 98178078
methyl 2-(4-methoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate
CID 3832569
(1S,2S,3aS)-1-acetyl-2-(2-ethoxyphenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 2048094
1-acetyl-2-(2-ethoxyphenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 3500319
(1R,2S,3aS)-2-(2-ethoxyphenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 100869105
(1S,2R,3aR)-2-(2-ethoxyphenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 98456112
(1R,2S,3aS)-1-benzoyl-2-(2-ethoxyphenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 100905401

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate?
The IUPAC name of methyl (1R,2R,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate (CID 41000551) is methyl (1R,2R,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate?
The canonical SMILES for methyl (1R,2R,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate is CCOc1ccccc1[C@H]1[C@H](C(=O)OC)N2c3ccccc3C=C[C@H]2C12C(=O)c1ccccc1C2=O.
What is the InChIKey of methyl (1R,2R,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate?
The InChIKey is JJWOTPKKGPXUFC-KKUQBAQOSA-N. The full InChI is InChI=1S/C30H25NO5/c1-3-36-23-15-9-7-13-21(23)25-26(29(34)35-2)31-22-14-8-4-10-18(22)16-17-24(31)30(25)27(32)19-11-5-6-12-20(19)28(30)33/h4-17,24-26H,3H2,1-2H3/t24-,25-,26+/m0/s1.
What are the key properties of methyl (1R,2R,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate?
methyl (1R,2R,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate has a molecular weight of 479.53 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3aS)-2-(2-ethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate is sourced from PubChem (CID 41000551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).