2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one

C26H19N3O2 — CID 167313366

IUPAC2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one
SMILESCN1CC2C(=O)Oc3ccccc3C2C12c1ccccc1-c1nc3ccccc3nc12
InChIInChI=1S/C26H19N3O2/c1-29-14-17-22(16-9-3-7-13-21(16)31-25(17)30)26(29)18-10-4-2-8-15(18)23-24(26)28-20-12-6-5-11-19(20)27-23/h2-13,17,22H,14H2,1H3
InChIKeyDMMBOKVRNGMJID-UHFFFAOYSA-N
MW405.46 g/mol
LogP4.12
Rot. Bonds

About 2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one

2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one (PubChem CID 167313366) has the molecular formula C26H19N3O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one.

Molecular Properties

Compound Name2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one
PubChem CID167313366
Molecular FormulaC26H19N3O2
Molecular Weight405.46 g/mol
Exact Mass405.15
IUPAC Name2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one
SMILESCN1CC2C(=O)Oc3ccccc3C2C12c1ccccc1-c1nc3ccccc3nc12
InChIInChI=1S/C26H19N3O2/c1-29-14-17-22(16-9-3-7-13-21(16)31-25(17)30)26(29)18-10-4-2-8-15(18)23-24(26)28-20-12-6-5-11-19(20)27-23/h2-13,17,22H,14H2,1H3
InChIKeyDMMBOKVRNGMJID-UHFFFAOYSA-N
XLogP4.12
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one?
The IUPAC name of 2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one (CID 167313366) is 2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one.
What is the SMILES notation for 2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one?
The canonical SMILES for 2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one is CN1CC2C(=O)Oc3ccccc3C2C12c1ccccc1-c1nc3ccccc3nc12.
What is the InChIKey of 2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one?
The InChIKey is DMMBOKVRNGMJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O2/c1-29-14-17-22(16-9-3-7-13-21(16)31-25(17)30)26(29)18-10-4-2-8-15(18)23-24(26)28-20-12-6-5-11-19(20)27-23/h2-13,17,22H,14H2,1H3.
What are the key properties of 2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one?
2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one has a molecular weight of 405.46 g/mol, XLogP of 4.12, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylspiro[3a,9b-dihydro-3H-chromeno[3,4-c]pyrrole-1,11'-indeno[1,2-b]quinoxaline]-4-one is sourced from PubChem (CID 167313366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).