(2S)-1-(1-methylindol-4-yl)oxy-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol;sulfane

C30H39N3O2S3 — CID 158236784

IUPAC(2S)-1-(1-methylindol-4-yl)oxy-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol;sulfane
SMILESCn1ccc2c(OC[C@@H](O)CN3C[C@@H]4C/C=C\C[C@H]3CN4c3ccc4ccccc4c3)cccc21.S.S.S
InChIInChI=1S/C30H33N3O2.3H2S/c1-31-16-15-28-29(31)11-6-12-30(28)35-21-27(34)20-32-18-26-10-5-4-9-25(32)19-33(26)24-14-13-22-7-2-3-8-23(22)17-24;;;/h2-8,11-17,25-27,34H,9-10,18-21H2,1H3;3*1H2/b5-4-;;;/t25-,26-,27-;;;/m0.../s1
InChIKeyGFBFJRUKQVXAFC-VQDDQPIGSA-N
MW569.86 g/mol
LogP5.32
Rot. Bonds6

About (2S)-1-(1-methylindol-4-yl)oxy-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol;sulfane

(2S)-1-(1-methylindol-4-yl)oxy-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol;sulfane (PubChem CID 158236784) has the molecular formula C30H39N3O2S3 and a molecular weight of 569.86 g/mol. Its IUPAC name is (2S)-1-(1-methylindol-4-yl)oxy-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol;sulfane.

Molecular Properties

Compound Name(2S)-1-(1-methylindol-4-yl)oxy-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol;sulfane
PubChem CID158236784
Molecular FormulaC30H39N3O2S3
Molecular Weight569.86 g/mol
Exact Mass569.22
IUPAC Name(2S)-1-(1-methylindol-4-yl)oxy-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol;sulfane
SMILESCn1ccc2c(OC[C@@H](O)CN3C[C@@H]4C/C=C\C[C@H]3CN4c3ccc4ccccc4c3)cccc21.S.S.S
InChIInChI=1S/C30H33N3O2.3H2S/c1-31-16-15-28-29(31)11-6-12-30(28)35-21-27(34)20-32-18-26-10-5-4-9-25(32)19-33(26)24-14-13-22-7-2-3-8-23(22)17-24;;;/h2-8,11-17,25-27,34H,9-10,18-21H2,1H3;3*1H2/b5-4-;;;/t25-,26-,27-;;;/m0.../s1
InChIKeyGFBFJRUKQVXAFC-VQDDQPIGSA-N
XLogP5.32
TPSA40.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.86
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-1-(1-methylindol-4-yl)oxy-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol;sulfane with MolForge

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Related Compounds

1-(9H-carbazol-4-yloxy)-3-[(3Z)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol
CID 69234385
methyl 4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate
CID 90732680
1-[(7-chloro-2-methyl-1H-indol-4-yl)oxy]-3-(9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl)propan-2-ol
CID 69230495
2-hydroxy-1-[4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-6-methoxy-1H-indol-2-yl]ethanone
CID 123382456
(2S)-1-[(1S,3Z,6S)-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 59686800
(2S)-1-(1H-indol-4-yloxy)-3-[(1S,3Z,6S)-9-(naphthalen-2-ylmethyl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol
CID 24874806
(3S,5Z,8R)-3-ethyl-1-naphthalen-2-yl-8-propyl-3,4,7,8-tetrahydro-2H-azocine;(2R)-1-(1H-indol-4-yloxy)butan-2-ol
CID 143584926
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-naphthalen-1-yloxypropan-2-ol
CID 111103265
1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol
CID 22729129
(2S)-1-(1H-indol-4-yloxy)-3-[(2S,4R)-2-methyl-4-naphthalen-2-ylpiperidin-1-yl]propan-2-ol
CID 58759993
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol;dihydrochloride
CID 45283774
1-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperidin-3-ol
CID 18081673

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-methylindol-4-yl)oxy-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol;sulfane?
The IUPAC name of (2S)-1-(1-methylindol-4-yl)oxy-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol;sulfane (CID 158236784) is (2S)-1-(1-methylindol-4-yl)oxy-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol;sulfane.
What is the SMILES notation for (2S)-1-(1-methylindol-4-yl)oxy-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol;sulfane?
The canonical SMILES for (2S)-1-(1-methylindol-4-yl)oxy-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol;sulfane is Cn1ccc2c(OC[C@@H](O)CN3C[C@@H]4C/C=C\C[C@H]3CN4c3ccc4ccccc4c3)cccc21.S.S.S.
What is the InChIKey of (2S)-1-(1-methylindol-4-yl)oxy-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol;sulfane?
The InChIKey is GFBFJRUKQVXAFC-VQDDQPIGSA-N. The full InChI is InChI=1S/C30H33N3O2.3H2S/c1-31-16-15-28-29(31)11-6-12-30(28)35-21-27(34)20-32-18-26-10-5-4-9-25(32)19-33(26)24-14-13-22-7-2-3-8-23(22)17-24;;;/h2-8,11-17,25-27,34H,9-10,18-21H2,1H3;3*1H2/b5-4-;;;/t25-,26-,27-;;;/m0.../s1.
What are the key properties of (2S)-1-(1-methylindol-4-yl)oxy-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol;sulfane?
(2S)-1-(1-methylindol-4-yl)oxy-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol;sulfane has a molecular weight of 569.86 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-methylindol-4-yl)oxy-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol;sulfane is sourced from PubChem (CID 158236784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).