(3aS,9bR)-4-(5-bromo-1H-indol-3-yl)-8-iodo-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline

C18H14BrIN2O2 — CID 171343110

IUPAC(3aS,9bR)-4-(5-bromo-1H-indol-3-yl)-8-iodo-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline
SMILESBrc1ccc2[nH]cc(C3Nc4ccc(I)cc4[C@H]4OCO[C@@H]34)c2c1
InChIInChI=1S/C18H14BrIN2O2/c19-9-1-3-14-11(5-9)13(7-21-14)16-18-17(23-8-24-18)12-6-10(20)2-4-15(12)22-16/h1-7,16-18,21-22H,8H2/t16?,17-,18+/m1/s1
InChIKeyDPYKSCLMZNSKOG-RWZMTBSZSA-N
MW497.13 g/mol
LogP5.12
Rot. Bonds1

About (3aS,9bR)-4-(5-bromo-1H-indol-3-yl)-8-iodo-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline

(3aS,9bR)-4-(5-bromo-1H-indol-3-yl)-8-iodo-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline (PubChem CID 171343110) has the molecular formula C18H14BrIN2O2 and a molecular weight of 497.13 g/mol. Its IUPAC name is (3aS,9bR)-4-(5-bromo-1H-indol-3-yl)-8-iodo-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline.

Molecular Properties

Compound Name(3aS,9bR)-4-(5-bromo-1H-indol-3-yl)-8-iodo-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline
PubChem CID171343110
Molecular FormulaC18H14BrIN2O2
Molecular Weight497.13 g/mol
Exact Mass495.93
IUPAC Name(3aS,9bR)-4-(5-bromo-1H-indol-3-yl)-8-iodo-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline
SMILESBrc1ccc2[nH]cc(C3Nc4ccc(I)cc4[C@H]4OCO[C@@H]34)c2c1
InChIInChI=1S/C18H14BrIN2O2/c19-9-1-3-14-11(5-9)13(7-21-14)16-18-17(23-8-24-18)12-6-10(20)2-4-15(12)22-16/h1-7,16-18,21-22H,8H2/t16?,17-,18+/m1/s1
InChIKeyDPYKSCLMZNSKOG-RWZMTBSZSA-N
XLogP5.12
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.13
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,9bR)-4-(5-bromo-1H-indol-3-yl)-8-iodo-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline 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 (3aS,9bR)-4-(5-bromo-1H-indol-3-yl)-8-iodo-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline?
The IUPAC name of (3aS,9bR)-4-(5-bromo-1H-indol-3-yl)-8-iodo-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline (CID 171343110) is (3aS,9bR)-4-(5-bromo-1H-indol-3-yl)-8-iodo-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline.
What is the SMILES notation for (3aS,9bR)-4-(5-bromo-1H-indol-3-yl)-8-iodo-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline?
The canonical SMILES for (3aS,9bR)-4-(5-bromo-1H-indol-3-yl)-8-iodo-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline is Brc1ccc2[nH]cc(C3Nc4ccc(I)cc4[C@H]4OCO[C@@H]34)c2c1.
What is the InChIKey of (3aS,9bR)-4-(5-bromo-1H-indol-3-yl)-8-iodo-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline?
The InChIKey is DPYKSCLMZNSKOG-RWZMTBSZSA-N. The full InChI is InChI=1S/C18H14BrIN2O2/c19-9-1-3-14-11(5-9)13(7-21-14)16-18-17(23-8-24-18)12-6-10(20)2-4-15(12)22-16/h1-7,16-18,21-22H,8H2/t16?,17-,18+/m1/s1.
What are the key properties of (3aS,9bR)-4-(5-bromo-1H-indol-3-yl)-8-iodo-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline?
(3aS,9bR)-4-(5-bromo-1H-indol-3-yl)-8-iodo-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline has a molecular weight of 497.13 g/mol, XLogP of 5.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-4-(5-bromo-1H-indol-3-yl)-8-iodo-3a,4,5,9b-tetrahydro-[1,3]dioxolo[4,5-c]quinoline is sourced from PubChem (CID 171343110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).