1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole

C29H27F3N2O3S — CID 53027499

IUPAC1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
SMILESCOc1ccc(Cn2c(C)c(C3=CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)c3ccccc32)cc1
InChIInChI=1S/C29H27F3N2O3S/c1-20-28(26-8-3-4-9-27(26)34(20)19-21-10-12-24(37-2)13-11-21)22-14-16-33(17-15-22)38(35,36)25-7-5-6-23(18-25)29(30,31)32/h3-14,18H,15-17,19H2,1-2H3
InChIKeyOSWABINTBOMBTQ-UHFFFAOYSA-N
MW540.61 g/mol
LogP6.50
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole (PubChem CID 53027499) has the molecular formula C29H27F3N2O3S and a molecular weight of 540.61 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
PubChem CID53027499
Molecular FormulaC29H27F3N2O3S
Molecular Weight540.61 g/mol
Exact Mass540.17
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
SMILESCOc1ccc(Cn2c(C)c(C3=CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)c3ccccc32)cc1
InChIInChI=1S/C29H27F3N2O3S/c1-20-28(26-8-3-4-9-27(26)34(20)19-21-10-12-24(37-2)13-11-21)22-14-16-33(17-15-22)38(35,36)25-7-5-6-23(18-25)29(30,31)32/h3-14,18H,15-17,19H2,1-2H3
InChIKeyOSWABINTBOMBTQ-UHFFFAOYSA-N
XLogP6.50
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

MS-245
CID 6918542
4-butyl-N-{2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl}benzene-1-sulfonamide
CID 24825398
N-{2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825399
N-{2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl}-4-phenylbenzene-1-sulfonamide
CID 24825401
4-(3-(4-methoxyphenyl)-1H-indol-2-yl)benzenesulfonamide
CID 10429739
3-(4-Chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-fluorophenyl)sulfonyl-5-methoxyindole
CID 56666540
1-(Benzenesulfonyl)-3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole
CID 56666541
1-(Benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole
CID 56683432
6-methoxy-1-(phenylsulfonyl)-1H-indole
CID 852507
N-{2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl}-4-methylbenzene-1-sulfonamide
CID 363314
Substituted phenylsulfonyltryptamine, 11i
CID 23655464
N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)benzene-1-sulfonamide
CID 24825388

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole (CID 53027499) is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole is COc1ccc(Cn2c(C)c(C3=CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)c3ccccc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
The InChIKey is OSWABINTBOMBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O3S/c1-20-28(26-8-3-4-9-27(26)34(20)19-21-10-12-24(37-2)13-11-21)22-14-16-33(17-15-22)38(35,36)25-7-5-6-23(18-25)29(30,31)32/h3-14,18H,15-17,19H2,1-2H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole has a molecular weight of 540.61 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole is sourced from PubChem (CID 53027499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).