1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)indole

C36H28F3NO4S — CID 164671335

IUPAC1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)indole
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(OCc4ccccc4)cc3)c(C(F)(F)F)c3cc(OCc4ccccc4)ccc32)cc1
InChIInChI=1S/C36H28F3NO4S/c1-25-12-19-31(20-13-25)45(41,42)40-33-21-18-30(44-24-27-10-6-3-7-11-27)22-32(33)34(36(37,38)39)35(40)28-14-16-29(17-15-28)43-23-26-8-4-2-5-9-26/h2-22H,23-24H2,1H3
InChIKeyYBNWXDOCONOEIO-UHFFFAOYSA-N
MW627.68 g/mol
LogP9.03
Rot. Bonds9

About 1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)indole

1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)indole (PubChem CID 164671335) has the molecular formula C36H28F3NO4S and a molecular weight of 627.68 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)indole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)indole
PubChem CID164671335
Molecular FormulaC36H28F3NO4S
Molecular Weight627.68 g/mol
Exact Mass627.17
IUPAC Name1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)indole
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(OCc4ccccc4)cc3)c(C(F)(F)F)c3cc(OCc4ccccc4)ccc32)cc1
InChIInChI=1S/C36H28F3NO4S/c1-25-12-19-31(20-13-25)45(41,42)40-33-21-18-30(44-24-27-10-6-3-7-11-27)22-32(33)34(36(37,38)39)35(40)28-14-16-29(17-15-28)43-23-26-8-4-2-5-9-26/h2-22H,23-24H2,1H3
InChIKeyYBNWXDOCONOEIO-UHFFFAOYSA-N
XLogP9.03
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.68
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-[3-(4-(111C)methoxyphenyl)-1H-indol-2-yl]benzenesulfonamide
CID 168287185
[2-(1-Benzenesulfonyl-5-methoxy-2-methyl-1H-indol-3-yl)-ethyl]-dimethyl-amine
CID 9799635
[2-(1-Benzenesulfonyl-5-methoxy-2-propyl-1H-indol-3-yl)-ethyl]-dimethyl-amine
CID 10069592
N,N-dimethyl 2-(1-benzenesulphonyl-5-benzyloxy-1H-indol-3-yl)ethylamine
CID 11729763
9-(benzenesulfonyl)-6-methoxy-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine
CID 16049388
6-methoxy-N,N-dimethyl-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-3-amine
CID 16222866
6-methoxy-9-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine
CID 16222867
6-methoxy-N,N-dimethyl-9-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrocarbazol-3-amine
CID 16222869
9-(4-fluorophenyl)sulfonyl-6-methoxy-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine
CID 16223066
N-[2-[2-(4-ethoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide
CID 44390028

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)indole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)indole (CID 164671335) is 1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)indole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)indole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)indole is Cc1ccc(S(=O)(=O)n2c(-c3ccc(OCc4ccccc4)cc3)c(C(F)(F)F)c3cc(OCc4ccccc4)ccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)indole?
The InChIKey is YBNWXDOCONOEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F3NO4S/c1-25-12-19-31(20-13-25)45(41,42)40-33-21-18-30(44-24-27-10-6-3-7-11-27)22-32(33)34(36(37,38)39)35(40)28-14-16-29(17-15-28)43-23-26-8-4-2-5-9-26/h2-22H,23-24H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)indole?
1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)indole has a molecular weight of 627.68 g/mol, XLogP of 9.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)indole is sourced from PubChem (CID 164671335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).