[(3R,4S)-4-[5-[(3-fluorophenyl)methoxy]indol-1-yl]-3-hydroxy-4-phenylbutyl]carbamic acid

C26H25FN2O4 — CID 69457946

IUPAC[(3R,4S)-4-[5-[(3-fluorophenyl)methoxy]indol-1-yl]-3-hydroxy-4-phenylbutyl]carbamic acid
SMILESO=C(O)NCC[C@@H](O)[C@H](c1ccccc1)n1ccc2cc(OCc3cccc(F)c3)ccc21
InChIInChI=1S/C26H25FN2O4/c27-21-8-4-5-18(15-21)17-33-22-9-10-23-20(16-22)12-14-29(23)25(19-6-2-1-3-7-19)24(30)11-13-28-26(31)32/h1-10,12,14-16,24-25,28,30H,11,13,17H2,(H,31,32)/t24-,25+/m1/s1
InChIKeyXDMFORNLKCIVSP-RPBOFIJWSA-N
MW448.49 g/mol
LogP4.97
Rot. Bonds9

About [(3R,4S)-4-[5-[(3-fluorophenyl)methoxy]indol-1-yl]-3-hydroxy-4-phenylbutyl]carbamic acid

[(3R,4S)-4-[5-[(3-fluorophenyl)methoxy]indol-1-yl]-3-hydroxy-4-phenylbutyl]carbamic acid (PubChem CID 69457946) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is [(3R,4S)-4-[5-[(3-fluorophenyl)methoxy]indol-1-yl]-3-hydroxy-4-phenylbutyl]carbamic acid.

Molecular Properties

Compound Name[(3R,4S)-4-[5-[(3-fluorophenyl)methoxy]indol-1-yl]-3-hydroxy-4-phenylbutyl]carbamic acid
PubChem CID69457946
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Name[(3R,4S)-4-[5-[(3-fluorophenyl)methoxy]indol-1-yl]-3-hydroxy-4-phenylbutyl]carbamic acid
SMILESO=C(O)NCC[C@@H](O)[C@H](c1ccccc1)n1ccc2cc(OCc3cccc(F)c3)ccc21
InChIInChI=1S/C26H25FN2O4/c27-21-8-4-5-18(15-21)17-33-22-9-10-23-20(16-22)12-14-29(23)25(19-6-2-1-3-7-19)24(30)11-13-28-26(31)32/h1-10,12,14-16,24-25,28,30H,11,13,17H2,(H,31,32)/t24-,25+/m1/s1
InChIKeyXDMFORNLKCIVSP-RPBOFIJWSA-N
XLogP4.97
TPSA83.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-3-(3-fluorophenyl)-3-(5-phenylmethoxyindol-1-yl)propane-1,2-diol
CID 69159890
(1S,2R)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)-3-(propylamino)propan-2-ol
CID 58837384
[(2R,3S)-2-hydroxy-3-[5-[(4-methoxyphenyl)methoxy]indol-1-yl]-3-phenylpropyl]-methylcarbamic acid
CID 69457423
(1S,2R)-3-(4-methylpiperazin-1-yl)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride
CID 69159430
(2S,3S)-3-phenyl-3-(6-phenylmethoxyindol-1-yl)propane-1,2-diol
CID 69159723
methane;(1S,2R)-3-(methylamino)-1-phenyl-1-[5-(2-phenylethoxy)indol-1-yl]propan-2-ol;sulfane
CID 157086030
1-(5-fluoroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 11659404
(1S,2S)-1-(5-fluoroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 45486630
ethyl 2-(5-phenylmethoxyindol-1-yl)hexanoate
CID 66821164
1-(3-fluorophenyl)-5-phenylmethoxyindole
CID 177163801
2-(5-phenylmethoxyindol-1-yl)-N-propan-2-ylacetamide
CID 39314820
(1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(methylamino)propan-2-ol;hydrochloride
CID 68907902

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-[5-[(3-fluorophenyl)methoxy]indol-1-yl]-3-hydroxy-4-phenylbutyl]carbamic acid?
The IUPAC name of [(3R,4S)-4-[5-[(3-fluorophenyl)methoxy]indol-1-yl]-3-hydroxy-4-phenylbutyl]carbamic acid (CID 69457946) is [(3R,4S)-4-[5-[(3-fluorophenyl)methoxy]indol-1-yl]-3-hydroxy-4-phenylbutyl]carbamic acid.
What is the SMILES notation for [(3R,4S)-4-[5-[(3-fluorophenyl)methoxy]indol-1-yl]-3-hydroxy-4-phenylbutyl]carbamic acid?
The canonical SMILES for [(3R,4S)-4-[5-[(3-fluorophenyl)methoxy]indol-1-yl]-3-hydroxy-4-phenylbutyl]carbamic acid is O=C(O)NCC[C@@H](O)[C@H](c1ccccc1)n1ccc2cc(OCc3cccc(F)c3)ccc21.
What is the InChIKey of [(3R,4S)-4-[5-[(3-fluorophenyl)methoxy]indol-1-yl]-3-hydroxy-4-phenylbutyl]carbamic acid?
The InChIKey is XDMFORNLKCIVSP-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H25FN2O4/c27-21-8-4-5-18(15-21)17-33-22-9-10-23-20(16-22)12-14-29(23)25(19-6-2-1-3-7-19)24(30)11-13-28-26(31)32/h1-10,12,14-16,24-25,28,30H,11,13,17H2,(H,31,32)/t24-,25+/m1/s1.
What are the key properties of [(3R,4S)-4-[5-[(3-fluorophenyl)methoxy]indol-1-yl]-3-hydroxy-4-phenylbutyl]carbamic acid?
[(3R,4S)-4-[5-[(3-fluorophenyl)methoxy]indol-1-yl]-3-hydroxy-4-phenylbutyl]carbamic acid has a molecular weight of 448.49 g/mol, XLogP of 4.97, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-[5-[(3-fluorophenyl)methoxy]indol-1-yl]-3-hydroxy-4-phenylbutyl]carbamic acid is sourced from PubChem (CID 69457946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).