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

C20H20N2O3 — CID 933042

IUPAC(5S)-5-(1H-indol-3-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCOc1c2c(cc3c1[C@H](c1c[nH]c4ccccc14)N(C)CC3)OCO2
InChIInChI=1S/C20H20N2O3/c1-22-8-7-12-9-16-19(25-11-24-16)20(23-2)17(12)18(22)14-10-21-15-6-4-3-5-13(14)15/h3-6,9-10,18,21H,7-8,11H2,1-2H3/t18-/m0/s1
InChIKeyAHATZUWZJCUFCV-SFHVURJKSA-N
MW336.39 g/mol
LogP3.48
Rot. Bonds2

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

(5S)-5-(1H-indol-3-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 933042) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (5S)-5-(1H-indol-3-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name(5S)-5-(1H-indol-3-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID933042
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(5S)-5-(1H-indol-3-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCOc1c2c(cc3c1[C@H](c1c[nH]c4ccccc14)N(C)CC3)OCO2
InChIInChI=1S/C20H20N2O3/c1-22-8-7-12-9-16-19(25-11-24-16)20(23-2)17(12)18(22)14-10-21-15-6-4-3-5-13(14)15/h3-6,9-10,18,21H,7-8,11H2,1-2H3/t18-/m0/s1
InChIKeyAHATZUWZJCUFCV-SFHVURJKSA-N
XLogP3.48
TPSA46.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-4-methoxy-5-(6-methoxy-1H-indol-3-yl)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 26434574
(5S)-4-methoxy-5-(6-methoxy-1H-indol-3-yl)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 26434572
(5R)-5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 7077446
4-methoxy-6-methyl-5-[1-(3-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 3805952
4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;phthalic acid
CID 21155865
(2R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-phenylacetonitrile
CID 98367886
bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl) benzene-1,2-dicarboxylate
CID 3083944
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-phenylpropan-2-one
CID 3483694
(5S)-5-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 29146382
2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetic acid
CID 933623
N-[4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]acetamide
CID 29093805
(1R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethanol
CID 25425942

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1H-indol-3-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of (5S)-5-(1H-indol-3-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (CID 933042) is (5S)-5-(1H-indol-3-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for (5S)-5-(1H-indol-3-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for (5S)-5-(1H-indol-3-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is COc1c2c(cc3c1[C@H](c1c[nH]c4ccccc14)N(C)CC3)OCO2.
What is the InChIKey of (5S)-5-(1H-indol-3-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is AHATZUWZJCUFCV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-22-8-7-12-9-16-19(25-11-24-16)20(23-2)17(12)18(22)14-10-21-15-6-4-3-5-13(14)15/h3-6,9-10,18,21H,7-8,11H2,1-2H3/t18-/m0/s1.
What are the key properties of (5S)-5-(1H-indol-3-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
(5S)-5-(1H-indol-3-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 336.39 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1H-indol-3-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 933042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).