(1S,2R)-1-(5-bromoindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol

C18H18BrFN2O — CID 45483104

IUPAC(1S,2R)-1-(5-bromoindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2cc(Br)ccc21
InChIInChI=1S/C18H18BrFN2O/c1-21-11-17(23)18(13-3-2-4-15(20)10-13)22-8-7-12-9-14(19)5-6-16(12)22/h2-10,17-18,21,23H,11H2,1H3/t17-,18+/m1/s1
InChIKeyVWWGPYFAWGEBAY-MSOLQXFVSA-N
MW377.26 g/mol
LogP3.71
Rot. Bonds5

About (1S,2R)-1-(5-bromoindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol

(1S,2R)-1-(5-bromoindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol (PubChem CID 45483104) has the molecular formula C18H18BrFN2O and a molecular weight of 377.26 g/mol. Its IUPAC name is (1S,2R)-1-(5-bromoindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-(5-bromoindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
PubChem CID45483104
Molecular FormulaC18H18BrFN2O
Molecular Weight377.26 g/mol
Exact Mass376.06
IUPAC Name(1S,2R)-1-(5-bromoindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2cc(Br)ccc21
InChIInChI=1S/C18H18BrFN2O/c1-21-11-17(23)18(13-3-2-4-15(20)10-13)22-8-7-12-9-14(19)5-6-16(12)22/h2-10,17-18,21,23H,11H2,1H3/t17-,18+/m1/s1
InChIKeyVWWGPYFAWGEBAY-MSOLQXFVSA-N
XLogP3.71
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2R)-1-(5-bromoindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol 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 (1S,2R)-1-(5-bromoindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol?
The IUPAC name of (1S,2R)-1-(5-bromoindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol (CID 45483104) is (1S,2R)-1-(5-bromoindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol.
What is the SMILES notation for (1S,2R)-1-(5-bromoindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol?
The canonical SMILES for (1S,2R)-1-(5-bromoindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol is CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2cc(Br)ccc21.
What is the InChIKey of (1S,2R)-1-(5-bromoindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol?
The InChIKey is VWWGPYFAWGEBAY-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H18BrFN2O/c1-21-11-17(23)18(13-3-2-4-15(20)10-13)22-8-7-12-9-14(19)5-6-16(12)22/h2-10,17-18,21,23H,11H2,1H3/t17-,18+/m1/s1.
What are the key properties of (1S,2R)-1-(5-bromoindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol?
(1S,2R)-1-(5-bromoindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol has a molecular weight of 377.26 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(5-bromoindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol is sourced from PubChem (CID 45483104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).