6-[2-(1H-indol-3-yl)ethyl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C30H26N4O2 — CID 3347323

IUPAC6-[2-(1H-indol-3-yl)ethyl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1C2Cc3c([nH]c4ccccc34)C(c3ccccc3)N2C(=O)CN1CCc1c[nH]c2ccccc12
InChIInChI=1S/C30H26N4O2/c35-27-18-33(15-14-20-17-31-24-12-6-4-10-21(20)24)30(36)26-16-23-22-11-5-7-13-25(22)32-28(23)29(34(26)27)19-8-2-1-3-9-19/h1-13,17,26,29,31-32H,14-16,18H2
InChIKeyWGFZKAYNSUSATJ-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.58
Rot. Bonds4

About 6-[2-(1H-indol-3-yl)ethyl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

6-[2-(1H-indol-3-yl)ethyl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 3347323) has the molecular formula C30H26N4O2 and a molecular weight of 474.56 g/mol. Its IUPAC name is 6-[2-(1H-indol-3-yl)ethyl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name6-[2-(1H-indol-3-yl)ethyl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID3347323
Molecular FormulaC30H26N4O2
Molecular Weight474.56 g/mol
Exact Mass474.21
IUPAC Name6-[2-(1H-indol-3-yl)ethyl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1C2Cc3c([nH]c4ccccc34)C(c3ccccc3)N2C(=O)CN1CCc1c[nH]c2ccccc12
InChIInChI=1S/C30H26N4O2/c35-27-18-33(15-14-20-17-31-24-12-6-4-10-21(20)24)30(36)26-16-23-22-11-5-7-13-25(22)32-28(23)29(34(26)27)19-8-2-1-3-9-19/h1-13,17,26,29,31-32H,14-16,18H2
InChIKeyWGFZKAYNSUSATJ-UHFFFAOYSA-N
XLogP4.58
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[2-(1H-indol-3-yl)ethyl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione with MolForge

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Related Compounds

(8R)-6-hexyl-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 135639217
(8R)-6-pentyl-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 135639246
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-amino-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 171139024
(2S,8R)-2-(4-aminophenyl)-6-butyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 20637915
2-(4-chlorophenyl)-6-[2-(4-methoxyphenyl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3522163
2-methyl-6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3636044
6-butyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3773253
6-butyl-2-(4-propan-2-ylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4318245
4-[(8S)-4,7-dioxo-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide
CID 163131290
(2S,8R)-6-benzyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6568141
6-butyl-2-(4-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 22619856

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1H-indol-3-yl)ethyl]-2-phenyl-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 6-[2-(1H-indol-3-yl)ethyl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 3347323) is 6-[2-(1H-indol-3-yl)ethyl]-2-phenyl-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 6-[2-(1H-indol-3-yl)ethyl]-2-phenyl-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 6-[2-(1H-indol-3-yl)ethyl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is O=C1C2Cc3c([nH]c4ccccc34)C(c3ccccc3)N2C(=O)CN1CCc1c[nH]c2ccccc12.
What is the InChIKey of 6-[2-(1H-indol-3-yl)ethyl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is WGFZKAYNSUSATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O2/c35-27-18-33(15-14-20-17-31-24-12-6-4-10-21(20)24)30(36)26-16-23-22-11-5-7-13-25(22)32-28(23)29(34(26)27)19-8-2-1-3-9-19/h1-13,17,26,29,31-32H,14-16,18H2.
What are the key properties of 6-[2-(1H-indol-3-yl)ethyl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
6-[2-(1H-indol-3-yl)ethyl]-2-phenyl-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 474.56 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1H-indol-3-yl)ethyl]-2-phenyl-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 3347323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).