3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(oxan-4-ylmethylsulfinyl)-1H-indole

C21H28F2N2O3S — CID 178014895

IUPAC3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(oxan-4-ylmethylsulfinyl)-1H-indole
SMILESO=S(CC1CCOCC1)c1cccc2[nH]cc(CCN3CC[C@H](OC(F)F)C3)c12
InChIInChI=1S/C21H28F2N2O3S/c22-21(23)28-17-5-9-25(13-17)8-4-16-12-24-18-2-1-3-19(20(16)18)29(26)14-15-6-10-27-11-7-15/h1-3,12,15,17,21,24H,4-11,13-14H2/t17-,29?/m0/s1
InChIKeyYJYZRBRILWVLDE-PLKGVSPESA-N
MW426.53 g/mol
LogP3.56
Rot. Bonds8

About 3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(oxan-4-ylmethylsulfinyl)-1H-indole

3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(oxan-4-ylmethylsulfinyl)-1H-indole (PubChem CID 178014895) has the molecular formula C21H28F2N2O3S and a molecular weight of 426.53 g/mol. Its IUPAC name is 3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(oxan-4-ylmethylsulfinyl)-1H-indole.

Molecular Properties

Compound Name3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(oxan-4-ylmethylsulfinyl)-1H-indole
PubChem CID178014895
Molecular FormulaC21H28F2N2O3S
Molecular Weight426.53 g/mol
Exact Mass426.18
IUPAC Name3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(oxan-4-ylmethylsulfinyl)-1H-indole
SMILESO=S(CC1CCOCC1)c1cccc2[nH]cc(CCN3CC[C@H](OC(F)F)C3)c12
InChIInChI=1S/C21H28F2N2O3S/c22-21(23)28-17-5-9-25(13-17)8-4-16-12-24-18-2-1-3-19(20(16)18)29(26)14-15-6-10-27-11-7-15/h1-3,12,15,17,21,24H,4-11,13-14H2/t17-,29?/m0/s1
InChIKeyYJYZRBRILWVLDE-PLKGVSPESA-N
XLogP3.56
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(oxan-4-ylmethylsulfinyl)-1H-indole?
The IUPAC name of 3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(oxan-4-ylmethylsulfinyl)-1H-indole (CID 178014895) is 3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(oxan-4-ylmethylsulfinyl)-1H-indole.
What is the SMILES notation for 3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(oxan-4-ylmethylsulfinyl)-1H-indole?
The canonical SMILES for 3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(oxan-4-ylmethylsulfinyl)-1H-indole is O=S(CC1CCOCC1)c1cccc2[nH]cc(CCN3CC[C@H](OC(F)F)C3)c12.
What is the InChIKey of 3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(oxan-4-ylmethylsulfinyl)-1H-indole?
The InChIKey is YJYZRBRILWVLDE-PLKGVSPESA-N. The full InChI is InChI=1S/C21H28F2N2O3S/c22-21(23)28-17-5-9-25(13-17)8-4-16-12-24-18-2-1-3-19(20(16)18)29(26)14-15-6-10-27-11-7-15/h1-3,12,15,17,21,24H,4-11,13-14H2/t17-,29?/m0/s1.
What are the key properties of 3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(oxan-4-ylmethylsulfinyl)-1H-indole?
3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(oxan-4-ylmethylsulfinyl)-1H-indole has a molecular weight of 426.53 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(oxan-4-ylmethylsulfinyl)-1H-indole is sourced from PubChem (CID 178014895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).