(2R,8R)-6-methyl-2-(1-methylindol-3-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C24H22N4O2 — CID 59125436

IUPAC(2R,8R)-6-methyl-2-(1-methylindol-3-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCN1CC(=O)N2[C@H](c3cn(C)c4ccccc34)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIInChI=1S/C24H22N4O2/c1-26-12-17(15-8-4-6-10-19(15)26)23-22-16(14-7-3-5-9-18(14)25-22)11-20-24(30)27(2)13-21(29)28(20)23/h3-10,12,20,23,25H,11,13H2,1-2H3/t20-,23-/m1/s1
InChIKeyQDGKOORSRXSZTA-NFBKMPQASA-N
MW398.47 g/mol
LogP2.97
Rot. Bonds1

About (2R,8R)-6-methyl-2-(1-methylindol-3-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2R,8R)-6-methyl-2-(1-methylindol-3-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 59125436) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is (2R,8R)-6-methyl-2-(1-methylindol-3-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(2R,8R)-6-methyl-2-(1-methylindol-3-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID59125436
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name(2R,8R)-6-methyl-2-(1-methylindol-3-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCN1CC(=O)N2[C@H](c3cn(C)c4ccccc34)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIInChI=1S/C24H22N4O2/c1-26-12-17(15-8-4-6-10-19(15)26)23-22-16(14-7-3-5-9-18(14)25-22)11-20-24(30)27(2)13-21(29)28(20)23/h3-10,12,20,23,25H,11,13H2,1-2H3/t20-,23-/m1/s1
InChIKeyQDGKOORSRXSZTA-NFBKMPQASA-N
XLogP2.97
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(2R,8R)-2-(4-hydroxyphenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 175673434
(2S,8R)-2-(1,3-benzodioxol-4-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 172991736
(2R,8R)-2-(1,3-benzodioxol-4-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 10293686
(2S,8S)-2-[4-(dimethylamino)phenyl]-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 70165383
2-(2-methylphenyl)-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3733526
(2S)-2-(2,3-dihydro-1H-inden-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 46705360
(2R)-2-(4H-1,3-benzodioxin-6-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 144646062
N-hydroxy-3-(6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl)benzeneamine oxide
CID 163161062
(2R)-2-(2-nitrophenyl)-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 177472682
2-(4-methylphenyl)-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3803518
6-(3-hydroxypropyl)-2-(2-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3775956
(2S,8R)-6-butyl-2-(2-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 18397588

Frequently Asked Questions

What is the IUPAC name of (2R,8R)-6-methyl-2-(1-methylindol-3-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (2R,8R)-6-methyl-2-(1-methylindol-3-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 59125436) is (2R,8R)-6-methyl-2-(1-methylindol-3-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (2R,8R)-6-methyl-2-(1-methylindol-3-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (2R,8R)-6-methyl-2-(1-methylindol-3-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is CN1CC(=O)N2[C@H](c3cn(C)c4ccccc34)c3[nH]c4ccccc4c3C[C@@H]2C1=O.
What is the InChIKey of (2R,8R)-6-methyl-2-(1-methylindol-3-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is QDGKOORSRXSZTA-NFBKMPQASA-N. The full InChI is InChI=1S/C24H22N4O2/c1-26-12-17(15-8-4-6-10-19(15)26)23-22-16(14-7-3-5-9-18(14)25-22)11-20-24(30)27(2)13-21(29)28(20)23/h3-10,12,20,23,25H,11,13H2,1-2H3/t20-,23-/m1/s1.
What are the key properties of (2R,8R)-6-methyl-2-(1-methylindol-3-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2R,8R)-6-methyl-2-(1-methylindol-3-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 398.47 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R)-6-methyl-2-(1-methylindol-3-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 59125436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).