(1R,3R)-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-inden-1-amine

C25H24N2O2S — CID 68910845

IUPAC(1R,3R)-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-inden-1-amine
SMILESCN[C@@H]1C[C@@H](c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)c2ccccc21
InChIInChI=1S/C25H24N2O2S/c1-17-11-13-18(14-12-17)30(28,29)27-16-23(21-9-5-6-10-25(21)27)22-15-24(26-2)20-8-4-3-7-19(20)22/h3-14,16,22,24,26H,15H2,1-2H3/t22-,24-/m1/s1
InChIKeyXAJIWXPPBCCNGL-ISKFKSNPSA-N
MW416.55 g/mol
LogP4.98
Rot. Bonds4

About (1R,3R)-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-inden-1-amine

(1R,3R)-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-inden-1-amine (PubChem CID 68910845) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is (1R,3R)-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name(1R,3R)-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-inden-1-amine
PubChem CID68910845
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name(1R,3R)-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-inden-1-amine
SMILESCN[C@@H]1C[C@@H](c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)c2ccccc21
InChIInChI=1S/C25H24N2O2S/c1-17-11-13-18(14-12-17)30(28,29)27-16-23(21-9-5-6-10-25(21)27)22-15-24(26-2)20-8-4-3-7-19(20)22/h3-14,16,22,24,26H,15H2,1-2H3/t22-,24-/m1/s1
InChIKeyXAJIWXPPBCCNGL-ISKFKSNPSA-N
XLogP4.98
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)sulfonyl-3-piperidin-4-ylindole
CID 58017354
5-[1-(benzenesulfonyl)indol-3-yl]-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
CID 50916769
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
methyl (3S)-5-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxooxolane-3-carboxylate
CID 135028350
1-(4-methylphenyl)sulfonyl-3-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]indole
CID 66852552
1-(4-methylphenyl)sulfonyl-3-[1-(4-methylpiperazin-1-yl)ethyl]indole
CID 69186511
N,N-diethyl-1-(4-methylphenyl)sulfonylindol-3-amine
CID 177498842
1-(4-methylphenyl)sulfonyl-3-pyridin-2-ylindole
CID 11244980
methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
cis-(2R,4S)-4-ethenyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]cyclopentane-1,1,3,3-tetracarbonitrile
CID 135062781
(1S,3R)-3-(1H-indol-3-yl)-N-methyl-2,3-dihydro-1H-inden-1-amine
CID 24887103
2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
CID 57310386

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of (1R,3R)-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-inden-1-amine (CID 68910845) is (1R,3R)-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for (1R,3R)-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for (1R,3R)-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-inden-1-amine is CN[C@@H]1C[C@@H](c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)c2ccccc21.
What is the InChIKey of (1R,3R)-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-inden-1-amine?
The InChIKey is XAJIWXPPBCCNGL-ISKFKSNPSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-17-11-13-18(14-12-17)30(28,29)27-16-23(21-9-5-6-10-25(21)27)22-15-24(26-2)20-8-4-3-7-19(20)22/h3-14,16,22,24,26H,15H2,1-2H3/t22-,24-/m1/s1.
What are the key properties of (1R,3R)-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-inden-1-amine?
(1R,3R)-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-inden-1-amine has a molecular weight of 416.55 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 68910845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).