(5S)-5-(5-bromo-1H-indol-3-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

C21H22BrN2O3+ — CID 1403369

IUPAC(5S)-5-(5-bromo-1H-indol-3-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESCOc1c2c(cc3c1[C@H](c1c[nH]c4ccc(Br)cc14)[N+](C)(C)CC3)OCO2
InChIInChI=1S/C21H22BrN2O3/c1-24(2)7-6-12-8-17-20(27-11-26-17)21(25-3)18(12)19(24)15-10-23-16-5-4-13(22)9-14(15)16/h4-5,8-10,19,23H,6-7,11H2,1-3H3/q+1/t19-/m0/s1
InChIKeyNIDMHAHZQCAPSS-IBGZPJMESA-N
MW430.32 g/mol
LogP4.39
Rot. Bonds2

About (5S)-5-(5-bromo-1H-indol-3-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

(5S)-5-(5-bromo-1H-indol-3-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (PubChem CID 1403369) has the molecular formula C21H22BrN2O3+ and a molecular weight of 430.32 g/mol. Its IUPAC name is (5S)-5-(5-bromo-1H-indol-3-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.

Molecular Properties

Compound Name(5S)-5-(5-bromo-1H-indol-3-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
PubChem CID1403369
Molecular FormulaC21H22BrN2O3+
Molecular Weight430.32 g/mol
Exact Mass429.08
IUPAC Name(5S)-5-(5-bromo-1H-indol-3-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESCOc1c2c(cc3c1[C@H](c1c[nH]c4ccc(Br)cc14)[N+](C)(C)CC3)OCO2
InChIInChI=1S/C21H22BrN2O3/c1-24(2)7-6-12-8-17-20(27-11-26-17)21(25-3)18(12)19(24)15-10-23-16-5-4-13(22)9-14(15)16/h4-5,8-10,19,23H,6-7,11H2,1-3H3/q+1/t19-/m0/s1
InChIKeyNIDMHAHZQCAPSS-IBGZPJMESA-N
XLogP4.39
TPSA43.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (5S)-5-(5-bromo-1H-indol-3-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(5-bromo-1H-indol-3-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The IUPAC name of (5S)-5-(5-bromo-1H-indol-3-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (CID 1403369) is (5S)-5-(5-bromo-1H-indol-3-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.
What is the SMILES notation for (5S)-5-(5-bromo-1H-indol-3-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The canonical SMILES for (5S)-5-(5-bromo-1H-indol-3-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is COc1c2c(cc3c1[C@H](c1c[nH]c4ccc(Br)cc14)[N+](C)(C)CC3)OCO2.
What is the InChIKey of (5S)-5-(5-bromo-1H-indol-3-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The InChIKey is NIDMHAHZQCAPSS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22BrN2O3/c1-24(2)7-6-12-8-17-20(27-11-26-17)21(25-3)18(12)19(24)15-10-23-16-5-4-13(22)9-14(15)16/h4-5,8-10,19,23H,6-7,11H2,1-3H3/q+1/t19-/m0/s1.
What are the key properties of (5S)-5-(5-bromo-1H-indol-3-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
(5S)-5-(5-bromo-1H-indol-3-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium has a molecular weight of 430.32 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(5-bromo-1H-indol-3-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is sourced from PubChem (CID 1403369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).