2-[3-[(2-chloro-6-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

C26H22ClFN2O3S — CID 30292180

IUPAC2-[3-[(2-chloro-6-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(Cn1cc(S(=O)(=O)Cc2c(F)cccc2Cl)c2ccccc21)N1CCCc2ccccc21
InChIInChI=1S/C26H22ClFN2O3S/c27-21-10-5-11-22(28)20(21)17-34(32,33)25-15-29(24-13-4-2-9-19(24)25)16-26(31)30-14-6-8-18-7-1-3-12-23(18)30/h1-5,7,9-13,15H,6,8,14,16-17H2
InChIKeyIMCQIEVVRWNBCZ-UHFFFAOYSA-N
MW496.99 g/mol
LogP5.39
Rot. Bonds5

About 2-[3-[(2-chloro-6-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[3-[(2-chloro-6-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 30292180) has the molecular formula C26H22ClFN2O3S and a molecular weight of 496.99 g/mol. Its IUPAC name is 2-[3-[(2-chloro-6-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(2-chloro-6-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID30292180
Molecular FormulaC26H22ClFN2O3S
Molecular Weight496.99 g/mol
Exact Mass496.10
IUPAC Name2-[3-[(2-chloro-6-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(Cn1cc(S(=O)(=O)Cc2c(F)cccc2Cl)c2ccccc21)N1CCCc2ccccc21
InChIInChI=1S/C26H22ClFN2O3S/c27-21-10-5-11-22(28)20(21)17-34(32,33)25-15-29(24-13-4-2-9-19(24)25)16-26(31)30-14-6-8-18-7-1-3-12-23(18)30/h1-5,7,9-13,15H,6,8,14,16-17H2
InChIKeyIMCQIEVVRWNBCZ-UHFFFAOYSA-N
XLogP5.39
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.99
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]ethanone
CID 20911285
2-[3-[(3-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 20911218
1-(2,3-dihydroindol-1-yl)-2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]ethanone
CID 30292449
2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone
CID 18563468
1-(azepan-1-yl)-2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]ethanone
CID 18563563
N-benzyl-2-[3-[(2-chloro-6-fluorophenyl)methylsulfonyl]indol-1-yl]-N-ethylacetamide
CID 30292178
2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 30559725
3-(2,6-dichlorophenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 100601838
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(furan-2-carbonyl)indol-1-yl]ethanone
CID 1241915
1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone
CID 20902787
1-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]indol-3-yl]-2-morpholin-4-ylethane-1,2-dione
CID 2228747
1-piperidin-1-yl-2-[3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]ethanone
CID 20902781

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chloro-6-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[3-[(2-chloro-6-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 30292180) is 2-[3-[(2-chloro-6-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[(2-chloro-6-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[3-[(2-chloro-6-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is O=C(Cn1cc(S(=O)(=O)Cc2c(F)cccc2Cl)c2ccccc21)N1CCCc2ccccc21.
What is the InChIKey of 2-[3-[(2-chloro-6-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is IMCQIEVVRWNBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O3S/c27-21-10-5-11-22(28)20(21)17-34(32,33)25-15-29(24-13-4-2-9-19(24)25)16-26(31)30-14-6-8-18-7-1-3-12-23(18)30/h1-5,7,9-13,15H,6,8,14,16-17H2.
What are the key properties of 2-[3-[(2-chloro-6-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[3-[(2-chloro-6-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 496.99 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chloro-6-fluorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 30292180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).