(1-benzylindol-3-yl)-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone

C27H24N2O4 — CID 53379828

IUPAC(1-benzylindol-3-yl)-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
SMILESCOc1c2c(cc3c1OCO3)CCN(C(=O)c1cn(Cc3ccccc3)c3ccccc13)C2
InChIInChI=1S/C27H24N2O4/c1-31-25-21-15-28(12-11-19(21)13-24-26(25)33-17-32-24)27(30)22-16-29(14-18-7-3-2-4-8-18)23-10-6-5-9-20(22)23/h2-10,13,16H,11-12,14-15,17H2,1H3
InChIKeyRDLYGZZTNGQMAT-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.63
Rot. Bonds4

About (1-benzylindol-3-yl)-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone

(1-benzylindol-3-yl)-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone (PubChem CID 53379828) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is (1-benzylindol-3-yl)-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone.

Molecular Properties

Compound Name(1-benzylindol-3-yl)-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
PubChem CID53379828
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name(1-benzylindol-3-yl)-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
SMILESCOc1c2c(cc3c1OCO3)CCN(C(=O)c1cn(Cc3ccccc3)c3ccccc13)C2
InChIInChI=1S/C27H24N2O4/c1-31-25-21-15-28(12-11-19(21)13-24-26(25)33-17-32-24)27(30)22-16-29(14-18-7-3-2-4-8-18)23-10-6-5-9-20(22)23/h2-10,13,16H,11-12,14-15,17H2,1H3
InChIKeyRDLYGZZTNGQMAT-UHFFFAOYSA-N
XLogP4.63
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1-benzylindol-3-yl)-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone with MolForge

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Related Compounds

[1-[(4-chlorophenyl)methyl]indol-3-yl]-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
CID 53379628
(1-benzylindol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 10735404
(1-benzylindol-3-yl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 30662185
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-methoxyethyl)indol-3-yl]methanone
CID 71754385
(1-benzylindol-3-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 110883917
bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline);hydrate
CID 71586830
4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide
CID 51371394
2-[1-(1-benzylindole-3-carbonyl)piperidin-4-yl]acetic acid
CID 119177873
1-[4-(1-benzylindole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55678779
[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylindol-3-yl)methanone
CID 166240989
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-phenylpropan-2-one
CID 3483694
4-[4-(1-benzylindole-3-carbonyl)piperazin-1-yl]benzamide
CID 86969115

Frequently Asked Questions

What is the IUPAC name of (1-benzylindol-3-yl)-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone?
The IUPAC name of (1-benzylindol-3-yl)-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone (CID 53379828) is (1-benzylindol-3-yl)-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone.
What is the SMILES notation for (1-benzylindol-3-yl)-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone?
The canonical SMILES for (1-benzylindol-3-yl)-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone is COc1c2c(cc3c1OCO3)CCN(C(=O)c1cn(Cc3ccccc3)c3ccccc13)C2.
What is the InChIKey of (1-benzylindol-3-yl)-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone?
The InChIKey is RDLYGZZTNGQMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-31-25-21-15-28(12-11-19(21)13-24-26(25)33-17-32-24)27(30)22-16-29(14-18-7-3-2-4-8-18)23-10-6-5-9-20(22)23/h2-10,13,16H,11-12,14-15,17H2,1H3.
What are the key properties of (1-benzylindol-3-yl)-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone?
(1-benzylindol-3-yl)-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone has a molecular weight of 440.50 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylindol-3-yl)-(4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone is sourced from PubChem (CID 53379828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).