1-(1,3-benzodioxol-5-yl)-3-[4-[1-(2-chlorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]propan-2-one

C29H23ClN2O4S — CID 157157482

About 1-(1,3-benzodioxol-5-yl)-3-[4-[1-(2-chlorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]propan-2-one

1-(1,3-benzodioxol-5-yl)-3-[4-[1-(2-chlorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]propan-2-one (PubChem CID 157157482) has the molecular formula C29H23ClN2O4S and a molecular weight of 531.03 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[4-[1-(2-chlorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-3-[4-[1-(2-chlorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]propan-2-one
• PubChem CID: 157157482
• Molecular Formula: C29H23ClN2O4S
• Molecular Weight: 531.03 g/mol
• Exact Mass: 530.11
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-3-[4-[1-(2-chlorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]propan-2-one
• SMILES: Cc1sc(CC(=O)Cc2ccc3c(c2)OCO3)nc1-c1ccc2c(c1)CCN2C(=O)c1ccccc1Cl
• InChI: InChI=1S/C29H23ClN2O4S/c1-17-28(31-27(37-17)15-21(33)12-18-6-9-25-26(13-18)36-16-35-25)20-7-8-24-19(14-20)10-11-32(24)29(34)22-4-2-3-5-23(22)30/h2-9,13-14H,10-12,15-16H2,1H3
• InChIKey: ALZGIMZBVDRXCP-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 68.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.03
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-[1-(2-chlorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]propan-2-one?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-[1-(2-chlorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]propan-2-one (CID 157157482) is 1-(1,3-benzodioxol-5-yl)-3-[4-[1-(2-chlorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]propan-2-one.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[4-[1-(2-chlorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]propan-2-one?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[4-[1-(2-chlorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]propan-2-one is Cc1sc(CC(=O)Cc2ccc3c(c2)OCO3)nc1-c1ccc2c(c1)CCN2C(=O)c1ccccc1Cl.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[4-[1-(2-chlorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]propan-2-one?

The InChIKey is ALZGIMZBVDRXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O4S/c1-17-28(31-27(37-17)15-21(33)12-18-6-9-25-26(13-18)36-16-35-25)20-7-8-24-19(14-20)10-11-32(24)29(34)22-4-2-3-5-23(22)30/h2-9,13-14H,10-12,15-16H2,1H3.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[4-[1-(2-chlorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]propan-2-one?

1-(1,3-benzodioxol-5-yl)-3-[4-[1-(2-chlorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]propan-2-one has a molecular weight of 531.03 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-3-[4-[1-(2-chlorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]propan-2-one is sourced from PubChem (CID 157157482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).