3-[1-(3-bromo-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole

C20H18BrFN2O3S — CID 55733538

IUPAC3-[1-(3-bromo-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole
SMILESCOc1ccc(S(=O)(=O)N2CC=C(c3c[nH]c4cc(F)ccc34)CC2)cc1Br
InChIInChI=1S/C20H18BrFN2O3S/c1-27-20-5-3-15(11-18(20)21)28(25,26)24-8-6-13(7-9-24)17-12-23-19-10-14(22)2-4-16(17)19/h2-6,10-12,23H,7-9H2,1H3
InChIKeyPDVJIIXNLBMTNV-UHFFFAOYSA-N
MW465.34 g/mol
LogP4.56
Rot. Bonds4

About 3-[1-(3-bromo-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole

3-[1-(3-bromo-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole (PubChem CID 55733538) has the molecular formula C20H18BrFN2O3S and a molecular weight of 465.34 g/mol. Its IUPAC name is 3-[1-(3-bromo-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole.

Molecular Properties

Compound Name3-[1-(3-bromo-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole
PubChem CID55733538
Molecular FormulaC20H18BrFN2O3S
Molecular Weight465.34 g/mol
Exact Mass464.02
IUPAC Name3-[1-(3-bromo-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole
SMILESCOc1ccc(S(=O)(=O)N2CC=C(c3c[nH]c4cc(F)ccc34)CC2)cc1Br
InChIInChI=1S/C20H18BrFN2O3S/c1-27-20-5-3-15(11-18(20)21)28(25,26)24-8-6-13(7-9-24)17-12-23-19-10-14(22)2-4-16(17)19/h2-6,10-12,23H,7-9H2,1H3
InChIKeyPDVJIIXNLBMTNV-UHFFFAOYSA-N
XLogP4.56
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-(3-bromo-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole with MolForge

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Related Compounds

5-fluoro-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 113086924
6-fluoro-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 56809095
3-[1-(2,4-dimethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-1H-indole
CID 113086926
3-[1-[4-(difluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole
CID 133297486
3-[1-(5-ethylthiophen-2-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-1H-indole
CID 113086935
6-fluoro-3-[1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 18323653
5-bromo-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 84569970
3-[1-(4-tert-butylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 113086699
7-methoxy-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 123359922
2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propanamide
CID 56813191
4-[3-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]sulfonylpiperazin-2-one
CID 55728730
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-ol
CID 43502818

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromo-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole?
The IUPAC name of 3-[1-(3-bromo-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole (CID 55733538) is 3-[1-(3-bromo-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole.
What is the SMILES notation for 3-[1-(3-bromo-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole?
The canonical SMILES for 3-[1-(3-bromo-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole is COc1ccc(S(=O)(=O)N2CC=C(c3c[nH]c4cc(F)ccc34)CC2)cc1Br.
What is the InChIKey of 3-[1-(3-bromo-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole?
The InChIKey is PDVJIIXNLBMTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O3S/c1-27-20-5-3-15(11-18(20)21)28(25,26)24-8-6-13(7-9-24)17-12-23-19-10-14(22)2-4-16(17)19/h2-6,10-12,23H,7-9H2,1H3.
What are the key properties of 3-[1-(3-bromo-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole?
3-[1-(3-bromo-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole has a molecular weight of 465.34 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromo-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole is sourced from PubChem (CID 55733538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).