(3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-8-iodo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

C19H16BrIN2O — CID 10097290

IUPAC(3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-8-iodo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESBrc1ccc2[nH]cc([C@H]3Nc4ccc(I)cc4[C@H]4OCC[C@@H]34)c2c1
InChIInChI=1S/C19H16BrIN2O/c20-10-1-3-16-13(7-10)15(9-22-16)18-12-5-6-24-19(12)14-8-11(21)2-4-17(14)23-18/h1-4,7-9,12,18-19,22-23H,5-6H2/t12-,18-,19-/m0/s1
InChIKeyFVONUNYIIDFNGF-NXXSPTCGSA-N
MW495.16 g/mol
LogP5.78
Rot. Bonds1

About (3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-8-iodo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

(3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-8-iodo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (PubChem CID 10097290) has the molecular formula C19H16BrIN2O and a molecular weight of 495.16 g/mol. Its IUPAC name is (3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-8-iodo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.

Molecular Properties

Compound Name(3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-8-iodo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
PubChem CID10097290
Molecular FormulaC19H16BrIN2O
Molecular Weight495.16 g/mol
Exact Mass493.95
IUPAC Name(3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-8-iodo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESBrc1ccc2[nH]cc([C@H]3Nc4ccc(I)cc4[C@H]4OCC[C@@H]34)c2c1
InChIInChI=1S/C19H16BrIN2O/c20-10-1-3-16-13(7-10)15(9-22-16)18-12-5-6-24-19(12)14-8-11(21)2-4-17(14)23-18/h1-4,7-9,12,18-19,22-23H,5-6H2/t12-,18-,19-/m0/s1
InChIKeyFVONUNYIIDFNGF-NXXSPTCGSA-N
XLogP5.78
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.16
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-8-iodo-2,3,3a,4,5,9b-hexahydrofuro[3,2-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

Related Compounds

(3aS,4R,9bS)-8-bromo-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 11858814
5-bromo-3-(5-bromo-3-methyl-2,3-dihydro-1H-indol-2-yl)-1H-indole
CID 123956330
3-[(3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol
CID 26367837
(3aR,4R,9bR)-4-(4-bromophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 51689870
(3aS,4R,9bR)-4-(4-bromophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 51689869
(3aS,4S,9bS)-4-(4-bromophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 27262178
(3aS,9bS)-8-bromo-4-(4-ethoxyphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 50813456
5-bromo-3-cyclopropyl-1H-indole
CID 103863095
4-(8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid
CID 71761108
5-bromo-3-[(3R)-pyrrolidin-3-yl]-1H-indole
CID 95432462
(3aS,4R,9bS)-4-(4-bromophenyl)-8-ethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 26367934
(3aS,4R,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 154717769

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-8-iodo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The IUPAC name of (3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-8-iodo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (CID 10097290) is (3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-8-iodo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.
What is the SMILES notation for (3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-8-iodo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The canonical SMILES for (3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-8-iodo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is Brc1ccc2[nH]cc([C@H]3Nc4ccc(I)cc4[C@H]4OCC[C@@H]34)c2c1.
What is the InChIKey of (3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-8-iodo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The InChIKey is FVONUNYIIDFNGF-NXXSPTCGSA-N. The full InChI is InChI=1S/C19H16BrIN2O/c20-10-1-3-16-13(7-10)15(9-22-16)18-12-5-6-24-19(12)14-8-11(21)2-4-17(14)23-18/h1-4,7-9,12,18-19,22-23H,5-6H2/t12-,18-,19-/m0/s1.
What are the key properties of (3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-8-iodo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
(3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-8-iodo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline has a molecular weight of 495.16 g/mol, XLogP of 5.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-8-iodo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is sourced from PubChem (CID 10097290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).