(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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Related Compounds

(2,8-dihydroxy-6H-isoindolo[2,1-a]indol-11-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 139932229
[8-hydroxy-3-(4-hydroxyphenyl)-6H-isoindolo[2,1-a]indol-11-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 139932268
11-ethyl-2-methoxy-6H-isoindolo[2,1-a]indole
CID 68565618
[2-methoxy-9-(4-methoxyphenyl)-5,6-dihydroindolo[2,1-a]isoquinolin-12-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 139932228
(4-hydroxyphenyl)-[5-methoxy-2-(methoxymethoxy)phenyl]methanone
CID 68911946
19-cyclohexyl-5-methoxy-9-methyl-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 42640620
[2-acetyl-3,5,6-trimethoxy-4-(methoxymethoxy)phenyl] 4-methoxybenzoate
CID 10526141
methoxymethyl 4-(methoxymethoxy)benzoate
CID 142723008
bis(1-benzoyl-7-methoxynaphthalen-2-yl) benzene-1,4-dicarboxylate
CID 139085404
19-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 42640619
19-cyclohexyl-5-methoxy-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-10-one
CID 91614050
N-[2-(7-methoxy-4,5-dihydrobenzo[g]indol-1-yl)ethyl]acetamide
CID 19036463

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).