(2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-(2-fluorophenoxy)propan-2-ol

C27H29FN2O4 — CID 2467675

IUPAC(2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-(2-fluorophenoxy)propan-2-ol
SMILESCOc1cccc([C@H](CNC[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/t18-,21-/m0/s1
InChIKeyCFZGTTLUZSLOAR-RXVVDRJESA-N
MW464.54 g/mol
LogP4.49
Rot. Bonds11

About (2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-(2-fluorophenoxy)propan-2-ol

(2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-(2-fluorophenoxy)propan-2-ol (PubChem CID 2467675) has the molecular formula C27H29FN2O4 and a molecular weight of 464.54 g/mol. Its IUPAC name is (2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-(2-fluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-(2-fluorophenoxy)propan-2-ol
PubChem CID2467675
Molecular FormulaC27H29FN2O4
Molecular Weight464.54 g/mol
Exact Mass464.21
IUPAC Name(2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-(2-fluorophenoxy)propan-2-ol
SMILESCOc1cccc([C@H](CNC[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/t18-,21-/m0/s1
InChIKeyCFZGTTLUZSLOAR-RXVVDRJESA-N
XLogP4.49
TPSA75.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]azanium
CID 2467671
(2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 124724015
(2R)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 6591127
(2S)-2-(2,3-dimethoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-indol-3-yl)ethanamine
CID 8645493
5-chloro-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-fluorobenzamide
CID 55413647
methyl (2S)-2-[[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]propanoate
CID 8645460
N-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 41090894
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-5-fluoro-2-methoxybenzamide
CID 55512740
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
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119681775

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-(2-fluorophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-(2-fluorophenoxy)propan-2-ol (CID 2467675) is (2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-(2-fluorophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-(2-fluorophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-(2-fluorophenoxy)propan-2-ol is COc1cccc([C@H](CNC[C@H](O)COc2ccccc2F)c2c[nH]c3ccccc23)c1OC.
What is the InChIKey of (2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-(2-fluorophenoxy)propan-2-ol?
The InChIKey is CFZGTTLUZSLOAR-RXVVDRJESA-N. 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/t18-,21-/m0/s1.
What are the key properties of (2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-(2-fluorophenoxy)propan-2-ol?
(2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-(2-fluorophenoxy)propan-2-ol has a molecular weight of 464.54 g/mol, XLogP of 4.49, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-(2-fluorophenoxy)propan-2-ol is sourced from PubChem (CID 2467675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).