(11S,17S)-17-(1H-indol-3-ylmethyl)-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione

C23H20N4O2S — CID 10835722

IUPAC(11S,17S)-17-(1H-indol-3-ylmethyl)-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione
SMILESC[C@@]12SCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)n1c2nc2ccccc2c1=O
InChIInChI=1S/C23H20N4O2S/c1-23-22-25-18-9-5-3-7-16(18)20(28)27(22)19(21(29)26(23)10-11-30-23)12-14-13-24-17-8-4-2-6-15(14)17/h2-9,13,19,24H,10-12H2,1H3/t19-,23-/m0/s1
InChIKeyPYNLKZSPJKKXIF-CVDCTZTESA-N
MW416.51 g/mol
LogP3.42
Rot. Bonds2

About (11S,17S)-17-(1H-indol-3-ylmethyl)-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione

(11S,17S)-17-(1H-indol-3-ylmethyl)-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione (PubChem CID 10835722) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is (11S,17S)-17-(1H-indol-3-ylmethyl)-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione.

Molecular Properties

Compound Name(11S,17S)-17-(1H-indol-3-ylmethyl)-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione
PubChem CID10835722
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name(11S,17S)-17-(1H-indol-3-ylmethyl)-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione
SMILESC[C@@]12SCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)n1c2nc2ccccc2c1=O
InChIInChI=1S/C23H20N4O2S/c1-23-22-25-18-9-5-3-7-16(18)20(28)27(22)19(21(29)26(23)10-11-30-23)12-14-13-24-17-8-4-2-6-15(14)17/h2-9,13,19,24H,10-12H2,1H3/t19-,23-/m0/s1
InChIKeyPYNLKZSPJKKXIF-CVDCTZTESA-N
XLogP3.42
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (11S,17S)-17-(1H-indol-3-ylmethyl)-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione with MolForge

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Related Compounds

(11S,17R)-17-[(3-methoxyphenyl)methyl]-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione
CID 10811372
9-(1H-indol-3-ylmethyl)-4-thia-7,10,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,12,14,16-pentaene-8,11-dione
CID 10525850
(2R,9S)-9-(1H-indol-3-ylmethyl)-4-oxo-4λ4-thia-7,10,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),12,14,16-tetraene-8,11-dione
CID 101101445
(4R)-2-acetyl-4-(1H-indol-3-ylmethyl)-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
CID 10810180
(1S,4R)-1-deuterio-4-(1H-indol-3-ylmethyl)-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
CID 10247877
3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione
CID 163112973
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-1H-indole
CID 57218334
3-[2-(1H-indol-3-yl)ethyl]-2-methoxyquinazolin-4-one
CID 86115872
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
5-(1H-indol-3-ylmethyl)-2,2,3-trimethylimidazolidin-4-one;hydrochloride
CID 74830761
(11S)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene-2,13-dione
CID 156641717

Frequently Asked Questions

What is the IUPAC name of (11S,17S)-17-(1H-indol-3-ylmethyl)-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione?
The IUPAC name of (11S,17S)-17-(1H-indol-3-ylmethyl)-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione (CID 10835722) is (11S,17S)-17-(1H-indol-3-ylmethyl)-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione.
What is the SMILES notation for (11S,17S)-17-(1H-indol-3-ylmethyl)-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione?
The canonical SMILES for (11S,17S)-17-(1H-indol-3-ylmethyl)-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione is C[C@@]12SCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)n1c2nc2ccccc2c1=O.
What is the InChIKey of (11S,17S)-17-(1H-indol-3-ylmethyl)-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione?
The InChIKey is PYNLKZSPJKKXIF-CVDCTZTESA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-23-22-25-18-9-5-3-7-16(18)20(28)27(22)19(21(29)26(23)10-11-30-23)12-14-13-24-17-8-4-2-6-15(14)17/h2-9,13,19,24H,10-12H2,1H3/t19-,23-/m0/s1.
What are the key properties of (11S,17S)-17-(1H-indol-3-ylmethyl)-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione?
(11S,17S)-17-(1H-indol-3-ylmethyl)-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione has a molecular weight of 416.51 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,17S)-17-(1H-indol-3-ylmethyl)-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione is sourced from PubChem (CID 10835722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).