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

C27H20N2O3 — CID 162403703

IUPACethyl (1R,2S,3S)-3-benzoylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@]12c1ccccc1-c1nc3ccccc3nc12
InChIInChI=1S/C27H20N2O3/c1-2-32-26(31)22-21(24(30)16-10-4-3-5-11-16)27(22)18-13-7-6-12-17(18)23-25(27)29-20-15-9-8-14-19(20)28-23/h3-15,21-22H,2H2,1H3/t21-,22+,27+/m1/s1
InChIKeyZGKUWCACYZQTGZ-VHSZZVNMSA-N
MW420.47 g/mol
LogP4.59
Rot. Bonds4

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

ethyl (1R,2S,3S)-3-benzoylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate (PubChem CID 162403703) has the molecular formula C27H20N2O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is ethyl (1R,2S,3S)-3-benzoylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3S)-3-benzoylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate
PubChem CID162403703
Molecular FormulaC27H20N2O3
Molecular Weight420.47 g/mol
Exact Mass420.15
IUPAC Nameethyl (1R,2S,3S)-3-benzoylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@]12c1ccccc1-c1nc3ccccc3nc12
InChIInChI=1S/C27H20N2O3/c1-2-32-26(31)22-21(24(30)16-10-4-3-5-11-16)27(22)18-13-7-6-12-17(18)23-25(27)29-20-15-9-8-14-19(20)28-23/h3-15,21-22H,2H2,1H3/t21-,22+,27+/m1/s1
InChIKeyZGKUWCACYZQTGZ-VHSZZVNMSA-N
XLogP4.59
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3S)-3-benzoylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate?
The IUPAC name of ethyl (1R,2S,3S)-3-benzoylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate (CID 162403703) is ethyl (1R,2S,3S)-3-benzoylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3S)-3-benzoylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,3S)-3-benzoylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate is CCOC(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@]12c1ccccc1-c1nc3ccccc3nc12.
What is the InChIKey of ethyl (1R,2S,3S)-3-benzoylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate?
The InChIKey is ZGKUWCACYZQTGZ-VHSZZVNMSA-N. The full InChI is InChI=1S/C27H20N2O3/c1-2-32-26(31)22-21(24(30)16-10-4-3-5-11-16)27(22)18-13-7-6-12-17(18)23-25(27)29-20-15-9-8-14-19(20)28-23/h3-15,21-22H,2H2,1H3/t21-,22+,27+/m1/s1.
What are the key properties of ethyl (1R,2S,3S)-3-benzoylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate?
ethyl (1R,2S,3S)-3-benzoylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,3S)-3-benzoylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate is sourced from PubChem (CID 162403703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).