2-[2-[(8R)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]-1-methylindol-5-yl]-1-(1-methylindol-2-yl)ethanone

C33H28ClN3O3S — CID 161028528

About 2-[2-[(8R)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]-1-methylindol-5-yl]-1-(1-methylindol-2-yl)ethanone

2-[2-[(8R)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]-1-methylindol-5-yl]-1-(1-methylindol-2-yl)ethanone (PubChem CID 161028528) has the molecular formula C33H28ClN3O3S and a molecular weight of 582.13 g/mol. Its IUPAC name is 2-[2-[(8R)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]-1-methylindol-5-yl]-1-(1-methylindol-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[2-[(8R)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]-1-methylindol-5-yl]-1-(1-methylindol-2-yl)ethanone
• PubChem CID: 161028528
• Molecular Formula: C33H28ClN3O3S
• Molecular Weight: 582.13 g/mol
• Exact Mass: 581.15
• IUPAC Name: 2-[2-[(8R)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]-1-methylindol-5-yl]-1-(1-methylindol-2-yl)ethanone
• SMILES: Cc1csc2c(O)cc3c(c12)[C@@H](CCl)CN3C(=O)c1cc2cc(CC(=O)c3cc4ccccc4n3C)ccc2n1C
• InChI: InChI=1S/C33H28ClN3O3S/c1-18-17-41-32-29(39)14-26-31(30(18)32)22(15-34)16-37(26)33(40)27-13-21-10-19(8-9-24(21)36(27)3)11-28(38)25-12-20-6-4-5-7-23(20)35(25)2/h4-10,12-14,17,22,39H,11,15-16H2,1-3H3/t22-/m0/s1
• InChIKey: TZHPLUKTVAOCSU-QFIPXVFZSA-N
• XLogP: 7.31
• TPSA: 67.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.13
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(8R)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]-1-methylindol-5-yl]-1-(1-methylindol-2-yl)ethanone?

The IUPAC name of 2-[2-[(8R)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]-1-methylindol-5-yl]-1-(1-methylindol-2-yl)ethanone (CID 161028528) is 2-[2-[(8R)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]-1-methylindol-5-yl]-1-(1-methylindol-2-yl)ethanone.

What is the SMILES notation for 2-[2-[(8R)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]-1-methylindol-5-yl]-1-(1-methylindol-2-yl)ethanone?

The canonical SMILES for 2-[2-[(8R)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]-1-methylindol-5-yl]-1-(1-methylindol-2-yl)ethanone is Cc1csc2c(O)cc3c(c12)[C@@H](CCl)CN3C(=O)c1cc2cc(CC(=O)c3cc4ccccc4n3C)ccc2n1C.

What is the InChIKey of 2-[2-[(8R)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]-1-methylindol-5-yl]-1-(1-methylindol-2-yl)ethanone?

The InChIKey is TZHPLUKTVAOCSU-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H28ClN3O3S/c1-18-17-41-32-29(39)14-26-31(30(18)32)22(15-34)16-37(26)33(40)27-13-21-10-19(8-9-24(21)36(27)3)11-28(38)25-12-20-6-4-5-7-23(20)35(25)2/h4-10,12-14,17,22,39H,11,15-16H2,1-3H3/t22-/m0/s1.

What are the key properties of 2-[2-[(8R)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]-1-methylindol-5-yl]-1-(1-methylindol-2-yl)ethanone?

2-[2-[(8R)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]-1-methylindol-5-yl]-1-(1-methylindol-2-yl)ethanone has a molecular weight of 582.13 g/mol, XLogP of 7.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(8R)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]-1-methylindol-5-yl]-1-(1-methylindol-2-yl)ethanone is sourced from PubChem (CID 161028528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).