7-chloro-2-[4-(1H-indol-6-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

C32H34ClN3O4S — CID 166743836

About 7-chloro-2-[4-(1H-indol-6-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

7-chloro-2-[4-(1H-indol-6-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 166743836) has the molecular formula C32H34ClN3O4S and a molecular weight of 592.16 g/mol. Its IUPAC name is 7-chloro-2-[4-(1H-indol-6-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-2-[4-(1H-indol-6-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 166743836
• Molecular Formula: C32H34ClN3O4S
• Molecular Weight: 592.16 g/mol
• Exact Mass: 591.20
• IUPAC Name: 7-chloro-2-[4-(1H-indol-6-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(c3ccc4cc[nH]c4c3)CC1)O2
• InChI: InChI=1S/C32H34ClN3O4S/c1-17-13-27(41-4)24(31(38)36-17)16-35-30(37)23-15-25(33)29-28(18(23)2)39-32(3,40-29)22-9-7-19(8-10-22)21-6-5-20-11-12-34-26(20)14-21/h5-6,11-15,19,22,34H,7-10,16H2,1-4H3,(H,35,37)(H,36,38)
• InChIKey: ZEGRVGXXHLGUJH-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 96.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.16
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[4-(1H-indol-6-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of 7-chloro-2-[4-(1H-indol-6-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 166743836) is 7-chloro-2-[4-(1H-indol-6-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for 7-chloro-2-[4-(1H-indol-6-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for 7-chloro-2-[4-(1H-indol-6-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(c3ccc4cc[nH]c4c3)CC1)O2.

What is the InChIKey of 7-chloro-2-[4-(1H-indol-6-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is ZEGRVGXXHLGUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O4S/c1-17-13-27(41-4)24(31(38)36-17)16-35-30(37)23-15-25(33)29-28(18(23)2)39-32(3,40-29)22-9-7-19(8-10-22)21-6-5-20-11-12-34-26(20)14-21/h5-6,11-15,19,22,34H,7-10,16H2,1-4H3,(H,35,37)(H,36,38).

What are the key properties of 7-chloro-2-[4-(1H-indol-6-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

7-chloro-2-[4-(1H-indol-6-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 592.16 g/mol, XLogP of 7.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-[4-(1H-indol-6-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 166743836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).