2-(1H-indol-3-yl)-1-[4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

C30H29N5O2S — CID 3338138

About 2-(1H-indol-3-yl)-1-[4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

2-(1H-indol-3-yl)-1-[4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 3338138) has the molecular formula C30H29N5O2S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-1-[4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1H-indol-3-yl)-1-[4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 3338138
• Molecular Formula: C30H29N5O2S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.20
• IUPAC Name: 2-(1H-indol-3-yl)-1-[4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• SMILES: O=C(Cc1c[nH]c2ccccc12)N1CCC(c2nc(C(=O)N3CCc4c([nH]c5ccccc45)C3)cs2)CC1
• InChI: InChI=1S/C30H29N5O2S/c36-28(15-20-16-31-24-7-3-1-5-21(20)24)34-12-9-19(10-13-34)29-33-27(18-38-29)30(37)35-14-11-23-22-6-2-4-8-25(22)32-26(23)17-35/h1-8,16,18-19,31-32H,9-15,17H2
• InChIKey: OOLVQQANVHCLEZ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 85.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-1-[4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-(1H-indol-3-yl)-1-[4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 3338138) is 2-(1H-indol-3-yl)-1-[4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(1H-indol-3-yl)-1-[4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-(1H-indol-3-yl)-1-[4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is O=C(Cc1c[nH]c2ccccc12)N1CCC(c2nc(C(=O)N3CCc4c([nH]c5ccccc45)C3)cs2)CC1.

What is the InChIKey of 2-(1H-indol-3-yl)-1-[4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The InChIKey is OOLVQQANVHCLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2S/c36-28(15-20-16-31-24-7-3-1-5-21(20)24)34-12-9-19(10-13-34)29-33-27(18-38-29)30(37)35-14-11-23-22-6-2-4-8-25(22)32-26(23)17-35/h1-8,16,18-19,31-32H,9-15,17H2.

What are the key properties of 2-(1H-indol-3-yl)-1-[4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

2-(1H-indol-3-yl)-1-[4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 523.66 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-indol-3-yl)-1-[4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 3338138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).