(5R,7S)-8-[(5-ethoxy-1H-indol-3-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

C25H31FN4O3S — CID 66930647

IUPAC(5R,7S)-8-[(5-ethoxy-1H-indol-3-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCCOc1ccc2[nH]cc(CN3CC[C@@]4(C[C@@H]3C)CN(C)S(=O)(=O)N4c3cccc(F)c3)c2c1
InChIInChI=1S/C25H31FN4O3S/c1-4-33-22-8-9-24-23(13-22)19(15-27-24)16-29-11-10-25(14-18(29)2)17-28(3)34(31,32)30(25)21-7-5-6-20(26)12-21/h5-9,12-13,15,18,27H,4,10-11,14,16-17H2,1-3H3/t18-,25+/m0/s1
InChIKeyAGOWWCHWYGWUQH-AVRWGWEMSA-N
MW486.61 g/mol
LogP4.13
Rot. Bonds5

About (5R,7S)-8-[(5-ethoxy-1H-indol-3-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

(5R,7S)-8-[(5-ethoxy-1H-indol-3-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (PubChem CID 66930647) has the molecular formula C25H31FN4O3S and a molecular weight of 486.61 g/mol. Its IUPAC name is (5R,7S)-8-[(5-ethoxy-1H-indol-3-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.

Molecular Properties

Compound Name(5R,7S)-8-[(5-ethoxy-1H-indol-3-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
PubChem CID66930647
Molecular FormulaC25H31FN4O3S
Molecular Weight486.61 g/mol
Exact Mass486.21
IUPAC Name(5R,7S)-8-[(5-ethoxy-1H-indol-3-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCCOc1ccc2[nH]cc(CN3CC[C@@]4(C[C@@H]3C)CN(C)S(=O)(=O)N4c3cccc(F)c3)c2c1
InChIInChI=1S/C25H31FN4O3S/c1-4-33-22-8-9-24-23(13-22)19(15-27-24)16-29-11-10-25(14-18(29)2)17-28(3)34(31,32)30(25)21-7-5-6-20(26)12-21/h5-9,12-13,15,18,27H,4,10-11,14,16-17H2,1-3H3/t18-,25+/m0/s1
InChIKeyAGOWWCHWYGWUQH-AVRWGWEMSA-N
XLogP4.13
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R,7S)-8-[(5-ethoxy-1H-indol-3-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide with MolForge

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Related Compounds

(5R,7S)-1-(3-fluorophenyl)-8-(1H-indol-3-ylmethyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 66930652
(5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 66930555
4-chloro-6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]pyridin-3-ol
CID 66930830
6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethoxy)pyridin-3-ol
CID 66930529
2-(4-fluoro-2-methylphenyl)-4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenol
CID 44515052
4-cyclobutyl-6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]pyridin-3-ol
CID 66930659
4-(5-chlorothiophen-2-yl)-6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]pyridin-3-ol
CID 66930501
1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-pyrimidin-2-yl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 68999832
(5S,7R)-8-[(6-fluoro-1H-indol-3-yl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 67406387
(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-(5-propyl-4,5-dihydro-1,2-oxazol-3-yl)-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 66930622
4-(2-fluorophenyl)-6-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-3,7-dimethyl-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]pyridin-3-ol
CID 66930511
6-[[(5R,7S)-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]-4-propan-2-yloxypyridin-3-ol
CID 53483019

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-8-[(5-ethoxy-1H-indol-3-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The IUPAC name of (5R,7S)-8-[(5-ethoxy-1H-indol-3-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (CID 66930647) is (5R,7S)-8-[(5-ethoxy-1H-indol-3-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.
What is the SMILES notation for (5R,7S)-8-[(5-ethoxy-1H-indol-3-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The canonical SMILES for (5R,7S)-8-[(5-ethoxy-1H-indol-3-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is CCOc1ccc2[nH]cc(CN3CC[C@@]4(C[C@@H]3C)CN(C)S(=O)(=O)N4c3cccc(F)c3)c2c1.
What is the InChIKey of (5R,7S)-8-[(5-ethoxy-1H-indol-3-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The InChIKey is AGOWWCHWYGWUQH-AVRWGWEMSA-N. The full InChI is InChI=1S/C25H31FN4O3S/c1-4-33-22-8-9-24-23(13-22)19(15-27-24)16-29-11-10-25(14-18(29)2)17-28(3)34(31,32)30(25)21-7-5-6-20(26)12-21/h5-9,12-13,15,18,27H,4,10-11,14,16-17H2,1-3H3/t18-,25+/m0/s1.
What are the key properties of (5R,7S)-8-[(5-ethoxy-1H-indol-3-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
(5R,7S)-8-[(5-ethoxy-1H-indol-3-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide has a molecular weight of 486.61 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-8-[(5-ethoxy-1H-indol-3-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is sourced from PubChem (CID 66930647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).