(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[3-(2-propan-2-yloxyphenyl)indol-1-yl]propan-2-ol;methane;sulfane

C28H35FN2O2S — CID 160611906

IUPAC(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[3-(2-propan-2-yloxyphenyl)indol-1-yl]propan-2-ol;methane;sulfane
SMILESC.CNC[C@@H](O)[C@H](c1cccc(F)c1)n1cc(-c2ccccc2OC(C)C)c2ccccc21.S
InChIInChI=1S/C27H29FN2O2.CH4.H2S/c1-18(2)32-26-14-7-5-12-22(26)23-17-30(24-13-6-4-11-21(23)24)27(25(31)16-29-3)19-9-8-10-20(28)15-19;;/h4-15,17-18,25,27,29,31H,16H2,1-3H3;1H4;1H2/t25-,27+;;/m1../s1
InChIKeyRFPDFZVKYYXNIN-QPXMUVHHSA-N
MW482.67 g/mol
LogP6.15
Rot. Bonds8

About (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[3-(2-propan-2-yloxyphenyl)indol-1-yl]propan-2-ol;methane;sulfane

(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[3-(2-propan-2-yloxyphenyl)indol-1-yl]propan-2-ol;methane;sulfane (PubChem CID 160611906) has the molecular formula C28H35FN2O2S and a molecular weight of 482.67 g/mol. Its IUPAC name is (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[3-(2-propan-2-yloxyphenyl)indol-1-yl]propan-2-ol;methane;sulfane.

Molecular Properties

Compound Name(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[3-(2-propan-2-yloxyphenyl)indol-1-yl]propan-2-ol;methane;sulfane
PubChem CID160611906
Molecular FormulaC28H35FN2O2S
Molecular Weight482.67 g/mol
Exact Mass482.24
IUPAC Name(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[3-(2-propan-2-yloxyphenyl)indol-1-yl]propan-2-ol;methane;sulfane
SMILESC.CNC[C@@H](O)[C@H](c1cccc(F)c1)n1cc(-c2ccccc2OC(C)C)c2ccccc21.S
InChIInChI=1S/C27H29FN2O2.CH4.H2S/c1-18(2)32-26-14-7-5-12-22(26)23-17-30(24-13-6-4-11-21(23)24)27(25(31)16-29-3)19-9-8-10-20(28)15-19;;/h4-15,17-18,25,27,29,31H,16H2,1-3H3;1H4;1H2/t25-,27+;;/m1../s1
InChIKeyRFPDFZVKYYXNIN-QPXMUVHHSA-N
XLogP6.15
TPSA46.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[3-(2-propan-2-yloxyphenyl)indol-1-yl]propan-2-ol;methane;sulfane 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

(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(3-propan-2-ylindol-1-yl)propan-2-ol
CID 25253859
1-(3-tert-butylindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 68906978
(2S,3S)-3-[3-(2-chlorophenyl)indol-1-yl]-3-(3-fluorophenyl)propane-1,2-diol
CID 68902935
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(4-methylindol-1-yl)propan-2-ol
CID 45483063
(1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(methylamino)propan-2-ol;hydrochloride
CID 68907902
(2S,3S)-3-(3-tert-butylindol-1-yl)-3-(3-fluorophenyl)propane-1,2-diol
CID 68908036
1-(4-methoxyindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 11645255
1-(5-chloroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 68906067
(1S,2S)-1-(5-fluoroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 45486630
1-(6-fluoroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 68903649
1-(5-fluoroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 11659404
(1S,2R)-1-(3-fluorophenyl)-1-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)-3-(methylamino)propan-2-ol
CID 58837434

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[3-(2-propan-2-yloxyphenyl)indol-1-yl]propan-2-ol;methane;sulfane?
The IUPAC name of (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[3-(2-propan-2-yloxyphenyl)indol-1-yl]propan-2-ol;methane;sulfane (CID 160611906) is (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[3-(2-propan-2-yloxyphenyl)indol-1-yl]propan-2-ol;methane;sulfane.
What is the SMILES notation for (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[3-(2-propan-2-yloxyphenyl)indol-1-yl]propan-2-ol;methane;sulfane?
The canonical SMILES for (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[3-(2-propan-2-yloxyphenyl)indol-1-yl]propan-2-ol;methane;sulfane is C.CNC[C@@H](O)[C@H](c1cccc(F)c1)n1cc(-c2ccccc2OC(C)C)c2ccccc21.S.
What is the InChIKey of (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[3-(2-propan-2-yloxyphenyl)indol-1-yl]propan-2-ol;methane;sulfane?
The InChIKey is RFPDFZVKYYXNIN-QPXMUVHHSA-N. The full InChI is InChI=1S/C27H29FN2O2.CH4.H2S/c1-18(2)32-26-14-7-5-12-22(26)23-17-30(24-13-6-4-11-21(23)24)27(25(31)16-29-3)19-9-8-10-20(28)15-19;;/h4-15,17-18,25,27,29,31H,16H2,1-3H3;1H4;1H2/t25-,27+;;/m1../s1.
What are the key properties of (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[3-(2-propan-2-yloxyphenyl)indol-1-yl]propan-2-ol;methane;sulfane?
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[3-(2-propan-2-yloxyphenyl)indol-1-yl]propan-2-ol;methane;sulfane has a molecular weight of 482.67 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[3-(2-propan-2-yloxyphenyl)indol-1-yl]propan-2-ol;methane;sulfane is sourced from PubChem (CID 160611906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).