ethyl (1R,2S,3R)-3-(4-bromobenzoyl)spiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate

C27H19BrN2O3 — CID 162403699

IUPACethyl (1R,2S,3R)-3-(4-bromobenzoyl)spiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)c2ccc(Br)cc2)[C@@]12c1ccccc1-c1nc3ccccc3nc12
InChIInChI=1S/C27H19BrN2O3/c1-2-33-26(32)22-21(24(31)15-11-13-16(28)14-12-15)27(22)18-8-4-3-7-17(18)23-25(27)30-20-10-6-5-9-19(20)29-23/h3-14,21-22H,2H2,1H3/t21-,22-,27-/m0/s1
InChIKeyOBIIGEGQRNPGPJ-BERHBOFZSA-N
MW499.36 g/mol
LogP5.35
Rot. Bonds4

About ethyl (1R,2S,3R)-3-(4-bromobenzoyl)spiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate

ethyl (1R,2S,3R)-3-(4-bromobenzoyl)spiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate (PubChem CID 162403699) has the molecular formula C27H19BrN2O3 and a molecular weight of 499.36 g/mol. Its IUPAC name is ethyl (1R,2S,3R)-3-(4-bromobenzoyl)spiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3R)-3-(4-bromobenzoyl)spiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate
PubChem CID162403699
Molecular FormulaC27H19BrN2O3
Molecular Weight499.36 g/mol
Exact Mass498.06
IUPAC Nameethyl (1R,2S,3R)-3-(4-bromobenzoyl)spiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)c2ccc(Br)cc2)[C@@]12c1ccccc1-c1nc3ccccc3nc12
InChIInChI=1S/C27H19BrN2O3/c1-2-33-26(32)22-21(24(31)15-11-13-16(28)14-12-15)27(22)18-8-4-3-7-17(18)23-25(27)30-20-10-6-5-9-19(20)29-23/h3-14,21-22H,2H2,1H3/t21-,22-,27-/m0/s1
InChIKeyOBIIGEGQRNPGPJ-BERHBOFZSA-N
XLogP5.35
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.36
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3R)-3-(4-bromobenzoyl)spiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate?
The IUPAC name of ethyl (1R,2S,3R)-3-(4-bromobenzoyl)spiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate (CID 162403699) is ethyl (1R,2S,3R)-3-(4-bromobenzoyl)spiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3R)-3-(4-bromobenzoyl)spiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,3R)-3-(4-bromobenzoyl)spiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate is CCOC(=O)[C@@H]1[C@@H](C(=O)c2ccc(Br)cc2)[C@@]12c1ccccc1-c1nc3ccccc3nc12.
What is the InChIKey of ethyl (1R,2S,3R)-3-(4-bromobenzoyl)spiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate?
The InChIKey is OBIIGEGQRNPGPJ-BERHBOFZSA-N. The full InChI is InChI=1S/C27H19BrN2O3/c1-2-33-26(32)22-21(24(31)15-11-13-16(28)14-12-15)27(22)18-8-4-3-7-17(18)23-25(27)30-20-10-6-5-9-19(20)29-23/h3-14,21-22H,2H2,1H3/t21-,22-,27-/m0/s1.
What are the key properties of ethyl (1R,2S,3R)-3-(4-bromobenzoyl)spiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate?
ethyl (1R,2S,3R)-3-(4-bromobenzoyl)spiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate has a molecular weight of 499.36 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,3R)-3-(4-bromobenzoyl)spiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate is sourced from PubChem (CID 162403699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).