2-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)indol-3-yl]acetonitrile

C22H21N3O3 — CID 42648763

IUPAC2-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)indol-3-yl]acetonitrile
SMILESCOc1c2c(cc3c1C(n1cc(CC#N)c4ccccc41)N(C)CC3)OCO2
InChIInChI=1S/C22H21N3O3/c1-24-10-8-14-11-18-20(28-13-27-18)21(26-2)19(14)22(24)25-12-15(7-9-23)16-5-3-4-6-17(16)25/h3-6,11-12,22H,7-8,10,13H2,1-2H3
InChIKeyIKJSVENQEYHAKN-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.48
Rot. Bonds3

About 2-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)indol-3-yl]acetonitrile

2-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)indol-3-yl]acetonitrile (PubChem CID 42648763) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)indol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)indol-3-yl]acetonitrile
PubChem CID42648763
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name2-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)indol-3-yl]acetonitrile
SMILESCOc1c2c(cc3c1C(n1cc(CC#N)c4ccccc41)N(C)CC3)OCO2
InChIInChI=1S/C22H21N3O3/c1-24-10-8-14-11-18-20(28-13-27-18)21(26-2)19(14)22(24)25-12-15(7-9-23)16-5-3-4-6-17(16)25/h3-6,11-12,22H,7-8,10,13H2,1-2H3
InChIKeyIKJSVENQEYHAKN-UHFFFAOYSA-N
XLogP3.48
TPSA59.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)indol-3-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-phenylacetonitrile
CID 98367886
4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;phthalic acid
CID 21155865
bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl) benzene-1,2-dicarboxylate
CID 3083944
(1R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethanol
CID 25425942
(5S)-5-(1H-indol-3-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 933042
4-methoxy-5-[2-(2-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 71573740
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-phenylpropan-2-one
CID 3483694
5-[2-(2-chlorophenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 132549318
(NE)-N-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethylidene]hydroxylamine
CID 99086485
2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetic acid
CID 933623
2-[N-hydroxy-C-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]carbonimidoyl]phenol
CID 3343202
4-methoxy-5-[2-(4-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 71573704

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)indol-3-yl]acetonitrile?
The IUPAC name of 2-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)indol-3-yl]acetonitrile (CID 42648763) is 2-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)indol-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)indol-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)indol-3-yl]acetonitrile is COc1c2c(cc3c1C(n1cc(CC#N)c4ccccc41)N(C)CC3)OCO2.
What is the InChIKey of 2-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)indol-3-yl]acetonitrile?
The InChIKey is IKJSVENQEYHAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-24-10-8-14-11-18-20(28-13-27-18)21(26-2)19(14)22(24)25-12-15(7-9-23)16-5-3-4-6-17(16)25/h3-6,11-12,22H,7-8,10,13H2,1-2H3.
What are the key properties of 2-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)indol-3-yl]acetonitrile?
2-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)indol-3-yl]acetonitrile has a molecular weight of 375.43 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)indol-3-yl]acetonitrile is sourced from PubChem (CID 42648763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).