(2,8-dimethoxy-6H-isoindolo[2,1-a]indol-11-yl)-[4-(methoxymethoxy)phenyl]methanone

C26H23NO5 — CID 139932337

IUPAC(2,8-dimethoxy-6H-isoindolo[2,1-a]indol-11-yl)-[4-(methoxymethoxy)phenyl]methanone
SMILESCOCOc1ccc(C(=O)c2c3n(c4ccc(OC)cc24)Cc2cc(OC)ccc2-3)cc1
InChIInChI=1S/C26H23NO5/c1-29-15-32-18-6-4-16(5-7-18)26(28)24-22-13-20(31-3)9-11-23(22)27-14-17-12-19(30-2)8-10-21(17)25(24)27/h4-13H,14-15H2,1-3H3
InChIKeyDTFWKFYJYORJPX-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.90
Rot. Bonds7

About (2,8-dimethoxy-6H-isoindolo[2,1-a]indol-11-yl)-[4-(methoxymethoxy)phenyl]methanone

(2,8-dimethoxy-6H-isoindolo[2,1-a]indol-11-yl)-[4-(methoxymethoxy)phenyl]methanone (PubChem CID 139932337) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is (2,8-dimethoxy-6H-isoindolo[2,1-a]indol-11-yl)-[4-(methoxymethoxy)phenyl]methanone.

Molecular Properties

Compound Name(2,8-dimethoxy-6H-isoindolo[2,1-a]indol-11-yl)-[4-(methoxymethoxy)phenyl]methanone
PubChem CID139932337
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name(2,8-dimethoxy-6H-isoindolo[2,1-a]indol-11-yl)-[4-(methoxymethoxy)phenyl]methanone
SMILESCOCOc1ccc(C(=O)c2c3n(c4ccc(OC)cc24)Cc2cc(OC)ccc2-3)cc1
InChIInChI=1S/C26H23NO5/c1-29-15-32-18-6-4-16(5-7-18)26(28)24-22-13-20(31-3)9-11-23(22)27-14-17-12-19(30-2)8-10-21(17)25(24)27/h4-13H,14-15H2,1-3H3
InChIKeyDTFWKFYJYORJPX-UHFFFAOYSA-N
XLogP4.90
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,8-dimethoxy-6H-isoindolo[2,1-a]indol-11-yl)-[4-(methoxymethoxy)phenyl]methanone?
The IUPAC name of (2,8-dimethoxy-6H-isoindolo[2,1-a]indol-11-yl)-[4-(methoxymethoxy)phenyl]methanone (CID 139932337) is (2,8-dimethoxy-6H-isoindolo[2,1-a]indol-11-yl)-[4-(methoxymethoxy)phenyl]methanone.
What is the SMILES notation for (2,8-dimethoxy-6H-isoindolo[2,1-a]indol-11-yl)-[4-(methoxymethoxy)phenyl]methanone?
The canonical SMILES for (2,8-dimethoxy-6H-isoindolo[2,1-a]indol-11-yl)-[4-(methoxymethoxy)phenyl]methanone is COCOc1ccc(C(=O)c2c3n(c4ccc(OC)cc24)Cc2cc(OC)ccc2-3)cc1.
What is the InChIKey of (2,8-dimethoxy-6H-isoindolo[2,1-a]indol-11-yl)-[4-(methoxymethoxy)phenyl]methanone?
The InChIKey is DTFWKFYJYORJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5/c1-29-15-32-18-6-4-16(5-7-18)26(28)24-22-13-20(31-3)9-11-23(22)27-14-17-12-19(30-2)8-10-21(17)25(24)27/h4-13H,14-15H2,1-3H3.
What are the key properties of (2,8-dimethoxy-6H-isoindolo[2,1-a]indol-11-yl)-[4-(methoxymethoxy)phenyl]methanone?
(2,8-dimethoxy-6H-isoindolo[2,1-a]indol-11-yl)-[4-(methoxymethoxy)phenyl]methanone has a molecular weight of 429.47 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,8-dimethoxy-6H-isoindolo[2,1-a]indol-11-yl)-[4-(methoxymethoxy)phenyl]methanone is sourced from PubChem (CID 139932337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).