(3aS)-4-bromo-7-fluoro-5-methyl-3aH-indole

C9H7BrFN — CID 126421905

IUPAC(3aS)-4-bromo-7-fluoro-5-methyl-3aH-indole
SMILESCC1=C(Br)[C@H]2C=CN=C2C(F)=C1
InChIInChI=1S/C9H7BrFN/c1-5-4-7(11)9-6(8(5)10)2-3-12-9/h2-4,6H,1H3/t6-/m1/s1
InChIKeyQBLICGQKSIIZSV-ZCFIWIBFSA-N
MW228.06 g/mol
LogP3.11
Rot. Bonds

About (3aS)-4-bromo-7-fluoro-5-methyl-3aH-indole

(3aS)-4-bromo-7-fluoro-5-methyl-3aH-indole (PubChem CID 126421905) has the molecular formula C9H7BrFN and a molecular weight of 228.06 g/mol. Its IUPAC name is (3aS)-4-bromo-7-fluoro-5-methyl-3aH-indole.

Molecular Properties

Compound Name(3aS)-4-bromo-7-fluoro-5-methyl-3aH-indole
PubChem CID126421905
Molecular FormulaC9H7BrFN
Molecular Weight228.06 g/mol
Exact Mass226.97
IUPAC Name(3aS)-4-bromo-7-fluoro-5-methyl-3aH-indole
SMILESCC1=C(Br)[C@H]2C=CN=C2C(F)=C1
InChIInChI=1S/C9H7BrFN/c1-5-4-7(11)9-6(8(5)10)2-3-12-9/h2-4,6H,1H3/t6-/m1/s1
InChIKeyQBLICGQKSIIZSV-ZCFIWIBFSA-N
XLogP3.11
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.06
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aS)-4-bromo-7-fluoro-5-methyl-3aH-indole 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

5-Bromo-5-fluoroindole
CID 123141869
(3aS)-6-fluoro-3aH-indole
CID 124263148
(3aR)-6-fluoro-3aH-indole
CID 124263149
(3aR)-5-bromo-7-(trifluoromethyl)-3aH-indole
CID 126421804
(3aS)-5-bromo-7-(trifluoromethyl)-3aH-indole
CID 126421805
(3aR)-4-bromo-7-fluoro-5-methyl-3aH-indole
CID 126421900
(3aS)-6-(difluoromethyl)-3aH-indole
CID 126422138
(3aR)-6-(difluoromethyl)-3aH-indole
CID 126422139
6-bromo-7H-indole
CID 70188845
5-ethyl-3aH-indole
CID 89252336
5-bromo-7H-indole
CID 97295148
(6Z)-2-bromo-N-ethenyl-6-ethylidene-3,4-dimethylcyclohexa-2,4-dien-1-imine
CID 143987263

Frequently Asked Questions

What is the IUPAC name of (3aS)-4-bromo-7-fluoro-5-methyl-3aH-indole?
The IUPAC name of (3aS)-4-bromo-7-fluoro-5-methyl-3aH-indole (CID 126421905) is (3aS)-4-bromo-7-fluoro-5-methyl-3aH-indole.
What is the SMILES notation for (3aS)-4-bromo-7-fluoro-5-methyl-3aH-indole?
The canonical SMILES for (3aS)-4-bromo-7-fluoro-5-methyl-3aH-indole is CC1=C(Br)[C@H]2C=CN=C2C(F)=C1.
What is the InChIKey of (3aS)-4-bromo-7-fluoro-5-methyl-3aH-indole?
The InChIKey is QBLICGQKSIIZSV-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H7BrFN/c1-5-4-7(11)9-6(8(5)10)2-3-12-9/h2-4,6H,1H3/t6-/m1/s1.
What are the key properties of (3aS)-4-bromo-7-fluoro-5-methyl-3aH-indole?
(3aS)-4-bromo-7-fluoro-5-methyl-3aH-indole has a molecular weight of 228.06 g/mol, XLogP of 3.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-4-bromo-7-fluoro-5-methyl-3aH-indole is sourced from PubChem (CID 126421905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).