[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]azanium

C27H30FN2O4+ — CID 2467671

IUPAC[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]azanium
SMILESCOc1cccc([C@@H](C[NH2+]C[C@H](O)COc2ccccc2F)c2c[nH]c3ccccc23)c1OC
InChIInChI=1S/C27H29FN2O4/c1-32-26-13-7-9-20(27(26)33-2)21(22-16-30-24-11-5-3-8-19(22)24)15-29-14-18(31)17-34-25-12-6-4-10-23(25)28/h3-13,16,18,21,29-31H,14-15,17H2,1-2H3/p+1/t18-,21+/m0/s1
InChIKeyCFZGTTLUZSLOAR-GHTZIAJQSA-O
MW465.55 g/mol
LogP3.46
Rot. Bonds11

About [(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]azanium

[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]azanium (PubChem CID 2467671) has the molecular formula C27H30FN2O4+ and a molecular weight of 465.55 g/mol. Its IUPAC name is [(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]azanium.

Molecular Properties

Compound Name[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]azanium
PubChem CID2467671
Molecular FormulaC27H30FN2O4+
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC Name[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]azanium
SMILESCOc1cccc([C@@H](C[NH2+]C[C@H](O)COc2ccccc2F)c2c[nH]c3ccccc23)c1OC
InChIInChI=1S/C27H29FN2O4/c1-32-26-13-7-9-20(27(26)33-2)21(22-16-30-24-11-5-3-8-19(22)24)15-29-14-18(31)17-34-25-12-6-4-10-23(25)28/h3-13,16,18,21,29-31H,14-15,17H2,1-2H3/p+1/t18-,21+/m0/s1
InChIKeyCFZGTTLUZSLOAR-GHTZIAJQSA-O
XLogP3.46
TPSA80.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]azanium with MolForge

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Related Compounds

[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]azanium
CID 2467674
(2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-(2-fluorophenoxy)propan-2-ol
CID 2467675
[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-[(5-methylfuran-2-yl)methyl]azanium
CID 9449845
(2S)-2-(2,3-dimethoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-indol-3-yl)ethanamine
CID 8645493
methyl (2S)-2-[[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]propanoate
CID 8645460
1-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea
CID 42913246
5-chloro-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-fluorobenzamide
CID 55413647
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-5-fluoro-2-methoxybenzamide
CID 55512740
N-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 41090894
2-amino-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methoxypropanamide;hydrochloride
CID 120983696
N-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,4-difluorobenzenesulfonamide
CID 30328831
[(2S)-2-(1H-indol-3-yl)-2-(2-methoxyphenyl)ethyl]azanium
CID 7061229

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]azanium?
The IUPAC name of [(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]azanium (CID 2467671) is [(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]azanium.
What is the SMILES notation for [(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]azanium?
The canonical SMILES for [(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]azanium is COc1cccc([C@@H](C[NH2+]C[C@H](O)COc2ccccc2F)c2c[nH]c3ccccc23)c1OC.
What is the InChIKey of [(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]azanium?
The InChIKey is CFZGTTLUZSLOAR-GHTZIAJQSA-O. The full InChI is InChI=1S/C27H29FN2O4/c1-32-26-13-7-9-20(27(26)33-2)21(22-16-30-24-11-5-3-8-19(22)24)15-29-14-18(31)17-34-25-12-6-4-10-23(25)28/h3-13,16,18,21,29-31H,14-15,17H2,1-2H3/p+1/t18-,21+/m0/s1.
What are the key properties of [(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]azanium?
[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]azanium has a molecular weight of 465.55 g/mol, XLogP of 3.46, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]azanium is sourced from PubChem (CID 2467671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).