(2R,5S,8R)-2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C30H24N4O4 — CID 53236559

IUPAC(2R,5S,8R)-2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@H]12
InChIInChI=1S/C30H24N4O4/c35-29-24-13-20-19-6-2-4-8-22(19)32-27(20)28(16-9-10-25-26(12-16)38-15-37-25)34(24)30(36)23(33-29)11-17-14-31-21-7-3-1-5-18(17)21/h1-10,12,14,23-24,28,31-32H,11,13,15H2,(H,33,35)/t23-,24+,28+/m0/s1
InChIKeyAOUKHFHMCXSQCZ-VYKTZEHYSA-N
MW504.55 g/mol
LogP3.96
Rot. Bonds3

About (2R,5S,8R)-2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2R,5S,8R)-2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 53236559) has the molecular formula C30H24N4O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is (2R,5S,8R)-2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-ylmethyl)-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,5S,8R)-2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID53236559
Molecular FormulaC30H24N4O4
Molecular Weight504.55 g/mol
Exact Mass504.18
IUPAC Name(2R,5S,8R)-2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@H]12
InChIInChI=1S/C30H24N4O4/c35-29-24-13-20-19-6-2-4-8-22(19)32-27(20)28(16-9-10-25-26(12-16)38-15-37-25)34(24)30(36)23(33-29)11-17-14-31-21-7-3-1-5-18(17)21/h1-10,12,14,23-24,28,31-32H,11,13,15H2,(H,33,35)/t23-,24+,28+/m0/s1
InChIKeyAOUKHFHMCXSQCZ-VYKTZEHYSA-N
XLogP3.96
TPSA99.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,5S,8R)-2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-ylmethyl)-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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Frequently Asked Questions

What is the IUPAC name of (2R,5S,8R)-2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-ylmethyl)-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,5S,8R)-2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 53236559) is (2R,5S,8R)-2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-ylmethyl)-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,5S,8R)-2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-ylmethyl)-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,5S,8R)-2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@H]12.
What is the InChIKey of (2R,5S,8R)-2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is AOUKHFHMCXSQCZ-VYKTZEHYSA-N. The full InChI is InChI=1S/C30H24N4O4/c35-29-24-13-20-19-6-2-4-8-22(19)32-27(20)28(16-9-10-25-26(12-16)38-15-37-25)34(24)30(36)23(33-29)11-17-14-31-21-7-3-1-5-18(17)21/h1-10,12,14,23-24,28,31-32H,11,13,15H2,(H,33,35)/t23-,24+,28+/m0/s1.
What are the key properties of (2R,5S,8R)-2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2R,5S,8R)-2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-ylmethyl)-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 504.55 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,8R)-2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-ylmethyl)-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 53236559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).