4-[3-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)indol-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide

C30H32FN3O4S2 — CID 156504059

IUPAC4-[3-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)indol-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide
SMILESCN1CC2(CCC(c3cn(S(=O)(=O)c4ccc(S(=O)(=O)N(C)C)cc4)c4ccccc34)CC2)c2ccc(F)cc21
InChIInChI=1S/C30H32FN3O4S2/c1-32(2)39(35,36)23-9-11-24(12-10-23)40(37,38)34-19-26(25-6-4-5-7-28(25)34)21-14-16-30(17-15-21)20-33(3)29-18-22(31)8-13-27(29)30/h4-13,18-19,21H,14-17,20H2,1-3H3
InChIKeyFVYSPIHVTNEORJ-UHFFFAOYSA-N
MW581.74 g/mol
LogP5.31
Rot. Bonds5

About 4-[3-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)indol-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide

4-[3-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)indol-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide (PubChem CID 156504059) has the molecular formula C30H32FN3O4S2 and a molecular weight of 581.74 g/mol. Its IUPAC name is 4-[3-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)indol-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)indol-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide
PubChem CID156504059
Molecular FormulaC30H32FN3O4S2
Molecular Weight581.74 g/mol
Exact Mass581.18
IUPAC Name4-[3-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)indol-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide
SMILESCN1CC2(CCC(c3cn(S(=O)(=O)c4ccc(S(=O)(=O)N(C)C)cc4)c4ccccc34)CC2)c2ccc(F)cc21
InChIInChI=1S/C30H32FN3O4S2/c1-32(2)39(35,36)23-9-11-24(12-10-23)40(37,38)34-19-26(25-6-4-5-7-28(25)34)21-14-16-30(17-15-21)20-33(3)29-18-22(31)8-13-27(29)30/h4-13,18-19,21H,14-17,20H2,1-3H3
InChIKeyFVYSPIHVTNEORJ-UHFFFAOYSA-N
XLogP5.31
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Pyrrolidinylindole, 6
CID 10136837
4-[3-(2-Dimethylamino-ethyl)-indole-1-sulfonyl]-phenylamine
CID 23757270
N-benzenesulfonylgramine antagonist, 8
CID 11723168
2-[1-(benzenesulfonyl)-1H-indol-3-yl]ethan-1-amine
CID 21071574
4-(4-tert-butylphenyl)-N-[2-(1H-indol-3-yl)ethyl]benzene-1-sulfonamide
CID 24825387
1-(4-Chloro-benzenesulfonyl)-3-(1-methyl-pyrrolidin-3-yl)-1H-indole
CID 9842551
1-(4-Fluoro-benzenesulfonyl)-3-(1-methyl-pyrrolidin-3-yl)-1H-indole
CID 9924959
5-Fluoro-3-(1-methyl-1,2,3,6-tetrahydro-4-pyridinyl)-1-(1-naphthylsulfonyl)indole
CID 9931929
1-(4-Iodo-benzenesulfonyl)-3-(1-methyl-pyrrolidin-3-yl)-1H-indole
CID 10115854
4-[3-(1-Benzyl-pyrrolidin-3-yl)-indole-1-sulfonyl]-phenylamine
CID 10274389
4-[3-(1-Methyl-pyrrolidin-3-yl)-indole-1-sulfonyl]-phenylamine
CID 10291754
1-(Benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)indole
CID 11187925

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)indol-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[3-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)indol-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide (CID 156504059) is 4-[3-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)indol-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[3-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)indol-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[3-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)indol-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide is CN1CC2(CCC(c3cn(S(=O)(=O)c4ccc(S(=O)(=O)N(C)C)cc4)c4ccccc34)CC2)c2ccc(F)cc21.
What is the InChIKey of 4-[3-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)indol-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide?
The InChIKey is FVYSPIHVTNEORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O4S2/c1-32(2)39(35,36)23-9-11-24(12-10-23)40(37,38)34-19-26(25-6-4-5-7-28(25)34)21-14-16-30(17-15-21)20-33(3)29-18-22(31)8-13-27(29)30/h4-13,18-19,21H,14-17,20H2,1-3H3.
What are the key properties of 4-[3-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)indol-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide?
4-[3-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)indol-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide has a molecular weight of 581.74 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)indol-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 156504059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).