ethyl (1S,2S,3R,3aS)-2-(4-bromophenyl)-3-cyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate

C27H27BrN2O3 — CID 124824913

IUPACethyl (1S,2S,3R,3aS)-2-(4-bromophenyl)-3-cyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@H]21
InChIInChI=1S/C27H27BrN2O3/c1-5-33-25(32)27(16-29)21-15-12-17-8-6-7-9-20(17)30(21)23(24(31)26(2,3)4)22(27)18-10-13-19(28)14-11-18/h6-15,21-23H,5H2,1-4H3/t21-,22+,23-,27-/m0/s1
InChIKeyJPGIDCWZSUFWRB-GIRPNKPCSA-N
MW507.43 g/mol
LogP5.51
Rot. Bonds4

About ethyl (1S,2S,3R,3aS)-2-(4-bromophenyl)-3-cyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate

ethyl (1S,2S,3R,3aS)-2-(4-bromophenyl)-3-cyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate (PubChem CID 124824913) has the molecular formula C27H27BrN2O3 and a molecular weight of 507.43 g/mol. Its IUPAC name is ethyl (1S,2S,3R,3aS)-2-(4-bromophenyl)-3-cyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,3R,3aS)-2-(4-bromophenyl)-3-cyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
PubChem CID124824913
Molecular FormulaC27H27BrN2O3
Molecular Weight507.43 g/mol
Exact Mass506.12
IUPAC Nameethyl (1S,2S,3R,3aS)-2-(4-bromophenyl)-3-cyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@H]21
InChIInChI=1S/C27H27BrN2O3/c1-5-33-25(32)27(16-29)21-15-12-17-8-6-7-9-20(17)30(21)23(24(31)26(2,3)4)22(27)18-10-13-19(28)14-11-18/h6-15,21-23H,5H2,1-4H3/t21-,22+,23-,27-/m0/s1
InChIKeyJPGIDCWZSUFWRB-GIRPNKPCSA-N
XLogP5.51
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.43
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (1S,2S,3R,3aS)-2-(4-bromophenyl)-3-cyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate with MolForge

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Related Compounds

ethyl (1R,2S,3R,3aS)-3-cyano-1-(2,2-dimethylpropanoyl)-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 124824529
methyl 3-cyano-1-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 3741729
(1R,2R,3R,3aR)-3-cyano-1-(2,2-dimethylpropanoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 2003598
methyl (1R,2R,3S,3aS)-3-cyano-1-(2,2-dimethylpropanoyl)-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 1422508
methyl (1R,2R,3S,3aR)-2-(4-bromophenyl)-3-cyano-1-(phenylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 98147163
methyl (1S,2R,3R,3aR)-3-cyano-1-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 40575581
ethyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(3,4-dimethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 124871565
1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3413182
methyl 4-[(2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate
CID 5301098
methyl 4-[(1R,2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate
CID 40977275
methyl 4-[(1S,2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate
CID 42554785
ethyl (1R,2R,3R,3aS)-1-(4-acetyloxybenzoyl)-2-(4-acetyloxy-3-methoxyphenyl)-3-cyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 100832263

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,3R,3aS)-2-(4-bromophenyl)-3-cyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?
The IUPAC name of ethyl (1S,2S,3R,3aS)-2-(4-bromophenyl)-3-cyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate (CID 124824913) is ethyl (1S,2S,3R,3aS)-2-(4-bromophenyl)-3-cyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate.
What is the SMILES notation for ethyl (1S,2S,3R,3aS)-2-(4-bromophenyl)-3-cyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?
The canonical SMILES for ethyl (1S,2S,3R,3aS)-2-(4-bromophenyl)-3-cyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate is CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@H]21.
What is the InChIKey of ethyl (1S,2S,3R,3aS)-2-(4-bromophenyl)-3-cyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?
The InChIKey is JPGIDCWZSUFWRB-GIRPNKPCSA-N. The full InChI is InChI=1S/C27H27BrN2O3/c1-5-33-25(32)27(16-29)21-15-12-17-8-6-7-9-20(17)30(21)23(24(31)26(2,3)4)22(27)18-10-13-19(28)14-11-18/h6-15,21-23H,5H2,1-4H3/t21-,22+,23-,27-/m0/s1.
What are the key properties of ethyl (1S,2S,3R,3aS)-2-(4-bromophenyl)-3-cyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?
ethyl (1S,2S,3R,3aS)-2-(4-bromophenyl)-3-cyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate has a molecular weight of 507.43 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,3R,3aS)-2-(4-bromophenyl)-3-cyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate is sourced from PubChem (CID 124824913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).