3-[1-[4-(difluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole

C20H17F3N2O2S — CID 133297486

IUPAC3-[1-[4-(difluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole
SMILESO=S(=O)(c1ccc(N2CC=C(c3c[nH]c4cc(F)ccc34)CC2)cc1)C(F)F
InChIInChI=1S/C20H17F3N2O2S/c21-14-1-6-17-18(12-24-19(17)11-14)13-7-9-25(10-8-13)15-2-4-16(5-3-15)28(26,27)20(22)23/h1-7,11-12,20,24H,8-10H2
InChIKeyHSTPWGJBUIWMHF-UHFFFAOYSA-N
MW406.43 g/mol
LogP4.60
Rot. Bonds4

About 3-[1-[4-(difluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole

3-[1-[4-(difluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole (PubChem CID 133297486) has the molecular formula C20H17F3N2O2S and a molecular weight of 406.43 g/mol. Its IUPAC name is 3-[1-[4-(difluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole.

Molecular Properties

Compound Name3-[1-[4-(difluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole
PubChem CID133297486
Molecular FormulaC20H17F3N2O2S
Molecular Weight406.43 g/mol
Exact Mass406.10
IUPAC Name3-[1-[4-(difluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole
SMILESO=S(=O)(c1ccc(N2CC=C(c3c[nH]c4cc(F)ccc34)CC2)cc1)C(F)F
InChIInChI=1S/C20H17F3N2O2S/c21-14-1-6-17-18(12-24-19(17)11-14)13-7-9-25(10-8-13)15-2-4-16(5-3-15)28(26,27)20(22)23/h1-7,11-12,20,24H,8-10H2
InChIKeyHSTPWGJBUIWMHF-UHFFFAOYSA-N
XLogP4.60
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

3-[1-[2-(difluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole
CID 133297500
3-[1-(2-chloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole
CID 133359737
6-fluoro-3-[1-(3-methylsulfonyl-2-nitrophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 133393578
2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propanamide
CID 56813191
[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-4-yl]methanol
CID 139005457
3-[1-(3-bromo-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole
CID 55733538
6-fluoro-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 56809095
4-(6-fluoro-1H-indol-3-yl)-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 113087048
1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfanylpropan-1-one
CID 56815883
1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 75452399
(2-chlorophenyl)-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 113087028
5-fluoro-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 113086924

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(difluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole?
The IUPAC name of 3-[1-[4-(difluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole (CID 133297486) is 3-[1-[4-(difluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole.
What is the SMILES notation for 3-[1-[4-(difluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole?
The canonical SMILES for 3-[1-[4-(difluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole is O=S(=O)(c1ccc(N2CC=C(c3c[nH]c4cc(F)ccc34)CC2)cc1)C(F)F.
What is the InChIKey of 3-[1-[4-(difluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole?
The InChIKey is HSTPWGJBUIWMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2S/c21-14-1-6-17-18(12-24-19(17)11-14)13-7-9-25(10-8-13)15-2-4-16(5-3-15)28(26,27)20(22)23/h1-7,11-12,20,24H,8-10H2.
What are the key properties of 3-[1-[4-(difluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole?
3-[1-[4-(difluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole has a molecular weight of 406.43 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(difluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole is sourced from PubChem (CID 133297486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).