6-(2-indol-1-ylethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione

C28H22N2O4 — CID 127253441

IUPAC6-(2-indol-1-ylethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione
SMILESCOc1ccc2c3c(n(CCn4ccc5ccccc54)c(=O)c2c1OC)-c1ccccc1C3=O
InChIInChI=1S/C28H22N2O4/c1-33-22-12-11-20-23-25(18-8-4-5-9-19(18)26(23)31)30(28(32)24(20)27(22)34-2)16-15-29-14-13-17-7-3-6-10-21(17)29/h3-14H,15-16H2,1-2H3
InChIKeyAOAAFWMGMPOWCR-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.89
Rot. Bonds5

About 6-(2-indol-1-ylethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione

6-(2-indol-1-ylethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione (PubChem CID 127253441) has the molecular formula C28H22N2O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is 6-(2-indol-1-ylethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione.

Molecular Properties

Compound Name6-(2-indol-1-ylethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione
PubChem CID127253441
Molecular FormulaC28H22N2O4
Molecular Weight450.49 g/mol
Exact Mass450.16
IUPAC Name6-(2-indol-1-ylethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione
SMILESCOc1ccc2c3c(n(CCn4ccc5ccccc54)c(=O)c2c1OC)-c1ccccc1C3=O
InChIInChI=1S/C28H22N2O4/c1-33-22-12-11-20-23-25(18-8-4-5-9-19(18)26(23)31)30(28(32)24(20)27(22)34-2)16-15-29-14-13-17-7-3-6-10-21(17)29/h3-14H,15-16H2,1-2H3
InChIKeyAOAAFWMGMPOWCR-UHFFFAOYSA-N
XLogP4.89
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-6-prop-2-ynylindeno[1,2-c]isoquinoline-5,11-dione
CID 127252656
3,4-dimethoxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 127253763
3,4-dimethoxy-6-[2-[(2-methyl-1,2,4-triazol-3-yl)amino]ethyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 127252642
4-[[2-(3,4-dimethoxy-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)acetyl]amino]benzamide
CID 127253269
6-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione
CID 127252853
6-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione
CID 125429610
N-(3,4-dimethoxy-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)pyridine-3-carboxamide
CID 127252794
2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(2-indol-1-ylethyl)acetamide
CID 56723679
1-[3-(3,4,5-trimethoxyphenoxy)propyl]indole
CID 141115136
N-(2-indol-1-ylethyl)-2,6-dimethoxybenzamide
CID 110732644
3-indol-1-yl-N-[1-(4-methoxyphenyl)propyl]propanamide
CID 18115503
6-(3-bromopropyl)indeno[1,2-c]isoquinoline-5,11-dione;ethane
CID 91061389

Frequently Asked Questions

What is the IUPAC name of 6-(2-indol-1-ylethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione?
The IUPAC name of 6-(2-indol-1-ylethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione (CID 127253441) is 6-(2-indol-1-ylethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione.
What is the SMILES notation for 6-(2-indol-1-ylethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione?
The canonical SMILES for 6-(2-indol-1-ylethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione is COc1ccc2c3c(n(CCn4ccc5ccccc54)c(=O)c2c1OC)-c1ccccc1C3=O.
What is the InChIKey of 6-(2-indol-1-ylethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione?
The InChIKey is AOAAFWMGMPOWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O4/c1-33-22-12-11-20-23-25(18-8-4-5-9-19(18)26(23)31)30(28(32)24(20)27(22)34-2)16-15-29-14-13-17-7-3-6-10-21(17)29/h3-14H,15-16H2,1-2H3.
What are the key properties of 6-(2-indol-1-ylethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione?
6-(2-indol-1-ylethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione has a molecular weight of 450.49 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-indol-1-ylethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione is sourced from PubChem (CID 127253441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).