(E)-4-[ethyl(methyl)amino]-1-[3-[[1-(pyridin-2-ylmethyl)indol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

C30H31N7OS — CID 59586913

About (E)-4-[ethyl(methyl)amino]-1-[3-[[1-(pyridin-2-ylmethyl)indol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

(E)-4-[ethyl(methyl)amino]-1-[3-[[1-(pyridin-2-ylmethyl)indol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (PubChem CID 59586913) has the molecular formula C30H31N7OS and a molecular weight of 537.69 g/mol. Its IUPAC name is (E)-4-[ethyl(methyl)amino]-1-[3-[[1-(pyridin-2-ylmethyl)indol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-[ethyl(methyl)amino]-1-[3-[[1-(pyridin-2-ylmethyl)indol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
• PubChem CID: 59586913
• Molecular Formula: C30H31N7OS
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.23
• IUPAC Name: (E)-4-[ethyl(methyl)amino]-1-[3-[[1-(pyridin-2-ylmethyl)indol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
• SMILES: CCN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4ccc5c(ccn5Cc5ccccn5)c4)c23)C1
• InChI: InChI=1S/C30H31N7OS/c1-3-35(2)14-6-8-27(38)37-16-12-24-26(19-37)39-30-28(24)29(32-20-33-30)34-22-9-10-25-21(17-22)11-15-36(25)18-23-7-4-5-13-31-23/h4-11,13,15,17,20H,3,12,14,16,18-19H2,1-2H3,(H,32,33,34)/b8-6+
• InChIKey: LBQFRZINKHDOPI-SOFGYWHQSA-N
• XLogP: 5.23
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[ethyl(methyl)amino]-1-[3-[[1-(pyridin-2-ylmethyl)indol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The IUPAC name of (E)-4-[ethyl(methyl)amino]-1-[3-[[1-(pyridin-2-ylmethyl)indol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (CID 59586913) is (E)-4-[ethyl(methyl)amino]-1-[3-[[1-(pyridin-2-ylmethyl)indol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-[ethyl(methyl)amino]-1-[3-[[1-(pyridin-2-ylmethyl)indol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-[ethyl(methyl)amino]-1-[3-[[1-(pyridin-2-ylmethyl)indol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is CCN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4ccc5c(ccn5Cc5ccccn5)c4)c23)C1.

What is the InChIKey of (E)-4-[ethyl(methyl)amino]-1-[3-[[1-(pyridin-2-ylmethyl)indol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The InChIKey is LBQFRZINKHDOPI-SOFGYWHQSA-N. The full InChI is InChI=1S/C30H31N7OS/c1-3-35(2)14-6-8-27(38)37-16-12-24-26(19-37)39-30-28(24)29(32-20-33-30)34-22-9-10-25-21(17-22)11-15-36(25)18-23-7-4-5-13-31-23/h4-11,13,15,17,20H,3,12,14,16,18-19H2,1-2H3,(H,32,33,34)/b8-6+.

What are the key properties of (E)-4-[ethyl(methyl)amino]-1-[3-[[1-(pyridin-2-ylmethyl)indol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

(E)-4-[ethyl(methyl)amino]-1-[3-[[1-(pyridin-2-ylmethyl)indol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one has a molecular weight of 537.69 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[ethyl(methyl)amino]-1-[3-[[1-(pyridin-2-ylmethyl)indol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is sourced from PubChem (CID 59586913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).