(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

C23H20N4O3S — CID 101101445

IUPAC(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
SMILESO=C1[C@H](Cc2c[nH]c3ccccc23)n2c(nc3ccccc3c2=O)[C@@H]2CS(=O)CCN12
InChIInChI=1S/C23H20N4O3S/c28-22-16-6-2-4-8-18(16)25-21-20-13-31(30)10-9-26(20)23(29)19(27(21)22)11-14-12-24-17-7-3-1-5-15(14)17/h1-8,12,19-20,24H,9-11,13H2/t19-,20-,31?/m0/s1
InChIKeyXNTRUIBDUJXTDD-XYITUZTBSA-N
MW432.51 g/mol
LogP2.31
Rot. Bonds2

About (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

(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 (PubChem CID 101101445) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101101445
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name(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
SMILESO=C1[C@H](Cc2c[nH]c3ccccc23)n2c(nc3ccccc3c2=O)[C@@H]2CS(=O)CCN12
InChIInChI=1S/C23H20N4O3S/c28-22-16-6-2-4-8-18(16)25-21-20-13-31(30)10-9-26(20)23(29)19(27(21)22)11-14-12-24-17-7-3-1-5-15(14)17/h1-8,12,19-20,24H,9-11,13H2/t19-,20-,31?/m0/s1
InChIKeyXNTRUIBDUJXTDD-XYITUZTBSA-N
XLogP2.31
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(1S,4R)-1-deuterio-4-(1H-indol-3-ylmethyl)-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
CID 10247877
(4R)-2-acetyl-4-(1H-indol-3-ylmethyl)-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
CID 10810180
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
(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
(1S,4R)-4-(1H-indol-3-ylmethyl)-8,9-diiodo-1-(2-methylpropyl)-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
CID 166629773
3-(2-hydroxyethyl)-2-[1-[2-(1H-indol-3-yl)acetyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126950734
3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione
CID 163112973
(7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-2-prop-2-enyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 101030387
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
3-[2-(1H-indol-3-yl)ethyl]-2-methoxyquinazolin-4-one
CID 86115872
5-(1H-indol-3-ylmethyl)-4,5-dihydro-2H-1,2,4-triazin-3-one
CID 11528712

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@H](Cc2c[nH]c3ccccc23)n2c(nc3ccccc3c2=O)[C@@H]2CS(=O)CCN12.
What is the InChIKey of (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?
The InChIKey is XNTRUIBDUJXTDD-XYITUZTBSA-N. The full InChI is InChI=1S/C23H20N4O3S/c28-22-16-6-2-4-8-18(16)25-21-20-13-31(30)10-9-26(20)23(29)19(27(21)22)11-14-12-24-17-7-3-1-5-15(14)17/h1-8,12,19-20,24H,9-11,13H2/t19-,20-,31?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 432.51 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101101445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).