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

C18H20ClFN2O — CID 45139964

IUPAC(1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)[C@H](c1cccc(F)c1)N1CCc2cc(Cl)ccc21
InChIInChI=1S/C18H20ClFN2O/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/h2-6,9-10,17-18,21,23H,7-8,11H2,1H3/t17-,18+/m1/s1
InChIKeyFAODRXCUXGCUBQ-MSOLQXFVSA-N
MW334.82 g/mol
LogP3.16
Rot. Bonds5

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

(1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol (PubChem CID 45139964) has the molecular formula C18H20ClFN2O and a molecular weight of 334.82 g/mol. Its IUPAC name is (1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
PubChem CID45139964
Molecular FormulaC18H20ClFN2O
Molecular Weight334.82 g/mol
Exact Mass334.12
IUPAC Name(1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)[C@H](c1cccc(F)c1)N1CCc2cc(Cl)ccc21
InChIInChI=1S/C18H20ClFN2O/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/h2-6,9-10,17-18,21,23H,7-8,11H2,1H3/t17-,18+/m1/s1
InChIKeyFAODRXCUXGCUBQ-MSOLQXFVSA-N
XLogP3.16
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.82
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol?
The IUPAC name of (1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol (CID 45139964) is (1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol.
What is the SMILES notation for (1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol?
The canonical SMILES for (1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol is CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CCc2cc(Cl)ccc21.
What is the InChIKey of (1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol?
The InChIKey is FAODRXCUXGCUBQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H20ClFN2O/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/h2-6,9-10,17-18,21,23H,7-8,11H2,1H3/t17-,18+/m1/s1.
What are the key properties of (1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol?
(1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol has a molecular weight of 334.82 g/mol, XLogP of 3.16, 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-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol is sourced from PubChem (CID 45139964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).