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

C20H22F2N2O3S2 — CID 178014944

IUPAC3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(thiophen-2-ylmethylsulfonyl)-1H-indole
SMILESO=S(=O)(Cc1cccs1)c1cccc2[nH]cc(CCN3CC[C@H](OC(F)F)C3)c12
InChIInChI=1S/C20H22F2N2O3S2/c21-20(22)27-15-7-9-24(12-15)8-6-14-11-23-17-4-1-5-18(19(14)17)29(25,26)13-16-3-2-10-28-16/h1-5,10-11,15,20,23H,6-9,12-13H2/t15-/m0/s1
InChIKeyWWARGGBBLLBEOI-HNNXBMFYSA-N
MW440.54 g/mol
LogP4.06
Rot. Bonds8

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

3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(thiophen-2-ylmethylsulfonyl)-1H-indole (PubChem CID 178014944) has the molecular formula C20H22F2N2O3S2 and a molecular weight of 440.54 g/mol. Its IUPAC name is 3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(thiophen-2-ylmethylsulfonyl)-1H-indole.

Molecular Properties

Compound Name3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(thiophen-2-ylmethylsulfonyl)-1H-indole
PubChem CID178014944
Molecular FormulaC20H22F2N2O3S2
Molecular Weight440.54 g/mol
Exact Mass440.10
IUPAC Name3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(thiophen-2-ylmethylsulfonyl)-1H-indole
SMILESO=S(=O)(Cc1cccs1)c1cccc2[nH]cc(CCN3CC[C@H](OC(F)F)C3)c12
InChIInChI=1S/C20H22F2N2O3S2/c21-20(22)27-15-7-9-24(12-15)8-6-14-11-23-17-4-1-5-18(19(14)17)29(25,26)13-16-3-2-10-28-16/h1-5,10-11,15,20,23H,6-9,12-13H2/t15-/m0/s1
InChIKeyWWARGGBBLLBEOI-HNNXBMFYSA-N
XLogP4.06
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(thiophen-2-ylmethylsulfonyl)-1H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(thiophen-2-ylmethylsulfonyl)-1H-indole?
The IUPAC name of 3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(thiophen-2-ylmethylsulfonyl)-1H-indole (CID 178014944) is 3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(thiophen-2-ylmethylsulfonyl)-1H-indole.
What is the SMILES notation for 3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(thiophen-2-ylmethylsulfonyl)-1H-indole?
The canonical SMILES for 3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(thiophen-2-ylmethylsulfonyl)-1H-indole is O=S(=O)(Cc1cccs1)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-(thiophen-2-ylmethylsulfonyl)-1H-indole?
The InChIKey is WWARGGBBLLBEOI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22F2N2O3S2/c21-20(22)27-15-7-9-24(12-15)8-6-14-11-23-17-4-1-5-18(19(14)17)29(25,26)13-16-3-2-10-28-16/h1-5,10-11,15,20,23H,6-9,12-13H2/t15-/m0/s1.
What are the key properties of 3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(thiophen-2-ylmethylsulfonyl)-1H-indole?
3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(thiophen-2-ylmethylsulfonyl)-1H-indole has a molecular weight of 440.54 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(thiophen-2-ylmethylsulfonyl)-1H-indole is sourced from PubChem (CID 178014944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).