2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxy-1H-indol-3-yl)propan-2-yl]benzenesulfinamide

C27H27F3N2O2S — CID 143255335

IUPAC2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxy-1H-indol-3-yl)propan-2-yl]benzenesulfinamide
SMILESCc1cc(C)c(S(=O)NC(Cc2c[nH]c3cccc(OCc4ccccc4)c23)C(F)(F)F)c(C)c1
InChIInChI=1S/C27H27F3N2O2S/c1-17-12-18(2)26(19(3)13-17)35(33)32-24(27(28,29)30)14-21-15-31-22-10-7-11-23(25(21)22)34-16-20-8-5-4-6-9-20/h4-13,15,24,31-32H,14,16H2,1-3H3
InChIKeyZJAHQOGINMLMER-UHFFFAOYSA-N
MW500.59 g/mol
LogP6.46
Rot. Bonds8

About 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxy-1H-indol-3-yl)propan-2-yl]benzenesulfinamide

2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxy-1H-indol-3-yl)propan-2-yl]benzenesulfinamide (PubChem CID 143255335) has the molecular formula C27H27F3N2O2S and a molecular weight of 500.59 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxy-1H-indol-3-yl)propan-2-yl]benzenesulfinamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxy-1H-indol-3-yl)propan-2-yl]benzenesulfinamide
PubChem CID143255335
Molecular FormulaC27H27F3N2O2S
Molecular Weight500.59 g/mol
Exact Mass500.17
IUPAC Name2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxy-1H-indol-3-yl)propan-2-yl]benzenesulfinamide
SMILESCc1cc(C)c(S(=O)NC(Cc2c[nH]c3cccc(OCc4ccccc4)c23)C(F)(F)F)c(C)c1
InChIInChI=1S/C27H27F3N2O2S/c1-17-12-18(2)26(19(3)13-17)35(33)32-24(27(28,29)30)14-21-15-31-22-10-7-11-23(25(21)22)34-16-20-8-5-4-6-9-20/h4-13,15,24,31-32H,14,16H2,1-3H3
InChIKeyZJAHQOGINMLMER-UHFFFAOYSA-N
XLogP6.46
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(phenylmethoxy)-1H-indole
CID 88465
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide
CID 681823
Benzyl-[2-(1H-indol-4-yloxy)-ethyl]-amine
CID 9838216
{[2-chloro-3-(trifluoromethyl)phenyl]methyl}(2,2-diphenylethyl)[3-(1H-indol-4-yloxy)propyl]amine
CID 25190757
[2-(1H-Indol-4-yloxy)-ethyl]-(4-phenyl-butyl)-amine
CID 9861435
4-[3-(3-Naphthalen-2-yl-8-aza-bicyclo[3.2.1]oct-2-en-8-yl)-propoxy]-1H-indole
CID 10179651
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine
CID 11461668
O-Benzyl Psilocin
CID 13566983
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-benzylethanamine
CID 44389529
4-(4-methoxy-1H-indol-1-ylsulfonyl)benzenamine
CID 44413494
N-(3-(1H-indol-4-yloxy)propyl)cyclohexanamine
CID 44433247
N-(3-(1H-indol-4-yloxy)propyl)cyclopentanamine
CID 44433248

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxy-1H-indol-3-yl)propan-2-yl]benzenesulfinamide?
The IUPAC name of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxy-1H-indol-3-yl)propan-2-yl]benzenesulfinamide (CID 143255335) is 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxy-1H-indol-3-yl)propan-2-yl]benzenesulfinamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxy-1H-indol-3-yl)propan-2-yl]benzenesulfinamide?
The canonical SMILES for 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxy-1H-indol-3-yl)propan-2-yl]benzenesulfinamide is Cc1cc(C)c(S(=O)NC(Cc2c[nH]c3cccc(OCc4ccccc4)c23)C(F)(F)F)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxy-1H-indol-3-yl)propan-2-yl]benzenesulfinamide?
The InChIKey is ZJAHQOGINMLMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O2S/c1-17-12-18(2)26(19(3)13-17)35(33)32-24(27(28,29)30)14-21-15-31-22-10-7-11-23(25(21)22)34-16-20-8-5-4-6-9-20/h4-13,15,24,31-32H,14,16H2,1-3H3.
What are the key properties of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxy-1H-indol-3-yl)propan-2-yl]benzenesulfinamide?
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxy-1H-indol-3-yl)propan-2-yl]benzenesulfinamide has a molecular weight of 500.59 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxy-1H-indol-3-yl)propan-2-yl]benzenesulfinamide is sourced from PubChem (CID 143255335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).