(7S)-13-(1H-indol-5-yl)-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione

C19H16N4O2 — CID 102345449

IUPAC(7S)-13-(1H-indol-5-yl)-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione
SMILESO=C1Nc2ncc(-c3ccc4[nH]ccc4c3)cc2C(=O)N2CCC[C@@H]12
InChIInChI=1S/C19H16N4O2/c24-18-16-2-1-7-23(16)19(25)14-9-13(10-21-17(14)22-18)11-3-4-15-12(8-11)5-6-20-15/h3-6,8-10,16,20H,1-2,7H2,(H,21,22,24)/t16-/m0/s1
InChIKeyRDDSYJJNRSGUEY-INIZCTEOSA-N
MW332.36 g/mol
LogP2.79
Rot. Bonds1

About (7S)-13-(1H-indol-5-yl)-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione

(7S)-13-(1H-indol-5-yl)-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione (PubChem CID 102345449) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is (7S)-13-(1H-indol-5-yl)-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione.

Molecular Properties

Compound Name(7S)-13-(1H-indol-5-yl)-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione
PubChem CID102345449
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name(7S)-13-(1H-indol-5-yl)-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione
SMILESO=C1Nc2ncc(-c3ccc4[nH]ccc4c3)cc2C(=O)N2CCC[C@@H]12
InChIInChI=1S/C19H16N4O2/c24-18-16-2-1-7-23(16)19(25)14-9-13(10-21-17(14)22-18)11-3-4-15-12(8-11)5-6-20-15/h3-6,8-10,16,20H,1-2,7H2,(H,21,22,24)/t16-/m0/s1
InChIKeyRDDSYJJNRSGUEY-INIZCTEOSA-N
XLogP2.79
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S)-13-(1H-indol-5-yl)-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione?
The IUPAC name of (7S)-13-(1H-indol-5-yl)-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione (CID 102345449) is (7S)-13-(1H-indol-5-yl)-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione.
What is the SMILES notation for (7S)-13-(1H-indol-5-yl)-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione?
The canonical SMILES for (7S)-13-(1H-indol-5-yl)-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione is O=C1Nc2ncc(-c3ccc4[nH]ccc4c3)cc2C(=O)N2CCC[C@@H]12.
What is the InChIKey of (7S)-13-(1H-indol-5-yl)-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione?
The InChIKey is RDDSYJJNRSGUEY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16N4O2/c24-18-16-2-1-7-23(16)19(25)14-9-13(10-21-17(14)22-18)11-3-4-15-12(8-11)5-6-20-15/h3-6,8-10,16,20H,1-2,7H2,(H,21,22,24)/t16-/m0/s1.
What are the key properties of (7S)-13-(1H-indol-5-yl)-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione?
(7S)-13-(1H-indol-5-yl)-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione has a molecular weight of 332.36 g/mol, XLogP of 2.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-13-(1H-indol-5-yl)-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione is sourced from PubChem (CID 102345449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).