(7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(4-methylsulfanylphenyl)-1-oxa-8-azaspiro[4.5]decane

C26H32N2O2S — CID 174347203

IUPAC(7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(4-methylsulfanylphenyl)-1-oxa-8-azaspiro[4.5]decane
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCC2(CCCO2)C[C@H]1c1ccc(SC)cc1
InChIInChI=1S/C26H32N2O2S/c1-18-15-24(29-2)22(21-9-12-27-25(18)21)17-28-13-11-26(10-4-14-30-26)16-23(28)19-5-7-20(31-3)8-6-19/h5-9,12,15,23,27H,4,10-11,13-14,16-17H2,1-3H3/t23-,26?/m0/s1
InChIKeyCJQYABAFROPEAM-ZZHFZYNASA-N
MW436.62 g/mol
LogP6.09
Rot. Bonds5

About (7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(4-methylsulfanylphenyl)-1-oxa-8-azaspiro[4.5]decane

(7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(4-methylsulfanylphenyl)-1-oxa-8-azaspiro[4.5]decane (PubChem CID 174347203) has the molecular formula C26H32N2O2S and a molecular weight of 436.62 g/mol. Its IUPAC name is (7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(4-methylsulfanylphenyl)-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(4-methylsulfanylphenyl)-1-oxa-8-azaspiro[4.5]decane
PubChem CID174347203
Molecular FormulaC26H32N2O2S
Molecular Weight436.62 g/mol
Exact Mass436.22
IUPAC Name(7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(4-methylsulfanylphenyl)-1-oxa-8-azaspiro[4.5]decane
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCC2(CCCO2)C[C@H]1c1ccc(SC)cc1
InChIInChI=1S/C26H32N2O2S/c1-18-15-24(29-2)22(21-9-12-27-25(18)21)17-28-13-11-26(10-4-14-30-26)16-23(28)19-5-7-20(31-3)8-6-19/h5-9,12,15,23,27H,4,10-11,13-14,16-17H2,1-3H3/t23-,26?/m0/s1
InChIKeyCJQYABAFROPEAM-ZZHFZYNASA-N
XLogP6.09
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5R,7S)-8-[[7-methyl-5-(trideuteriomethoxy)-1H-indol-4-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid
CID 172515527
(2,2,2-trifluoroacetyl) 4-[(5R,7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoate
CID 167472433
8-[(5,7-dimethyl-1H-indol-4-yl)methyl]-7-phenyl-1-oxa-8-azaspiro[4.5]decane
CID 172515578
N-[4-[8-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]phenyl]formamide
CID 176842246
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid
CID 90466446
4-[(7S)-8-[(7-methyl-5-prop-1-ynyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid
CID 167472335
4-[4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid
CID 166158504
7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8-phenyl-2-oxa-7-azaspiro[4.4]nonane
CID 176842269
4-[4-ethyl-4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158270
4-[(6S)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxo-7-azaspiro[3.5]nonan-6-yl]benzoic acid
CID 166158725
4-[[(6R)-6-[4-(difluoromethyl)phenyl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methyl-1H-indole
CID 168994197
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
CID 90466744

Frequently Asked Questions

What is the IUPAC name of (7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(4-methylsulfanylphenyl)-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(4-methylsulfanylphenyl)-1-oxa-8-azaspiro[4.5]decane (CID 174347203) is (7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(4-methylsulfanylphenyl)-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(4-methylsulfanylphenyl)-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(4-methylsulfanylphenyl)-1-oxa-8-azaspiro[4.5]decane is COc1cc(C)c2[nH]ccc2c1CN1CCC2(CCCO2)C[C@H]1c1ccc(SC)cc1.
What is the InChIKey of (7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(4-methylsulfanylphenyl)-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is CJQYABAFROPEAM-ZZHFZYNASA-N. The full InChI is InChI=1S/C26H32N2O2S/c1-18-15-24(29-2)22(21-9-12-27-25(18)21)17-28-13-11-26(10-4-14-30-26)16-23(28)19-5-7-20(31-3)8-6-19/h5-9,12,15,23,27H,4,10-11,13-14,16-17H2,1-3H3/t23-,26?/m0/s1.
What are the key properties of (7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(4-methylsulfanylphenyl)-1-oxa-8-azaspiro[4.5]decane?
(7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(4-methylsulfanylphenyl)-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 436.62 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(4-methylsulfanylphenyl)-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 174347203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).