1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole

C29H27ClN2O4S — CID 53027439

About 1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole

1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole (PubChem CID 53027439) has the molecular formula C29H27ClN2O4S and a molecular weight of 535.07 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole
• PubChem CID: 53027439
• Molecular Formula: C29H27ClN2O4S
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.14
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole
• SMILES: Cc1c(C2=CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c2ccccc2n1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C29H27ClN2O4S/c1-20-29(25-4-2-3-5-26(25)32(20)19-21-6-8-23(30)9-7-21)22-12-14-31(15-13-22)37(33,34)24-10-11-27-28(18-24)36-17-16-35-27/h2-12,18H,13-17,19H2,1H3
• InChIKey: AMIXQVOVUNSJSE-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 60.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.07
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole (CID 53027439) is 1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole is Cc1c(C2=CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c2ccccc2n1Cc1ccc(Cl)cc1.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole?

The InChIKey is AMIXQVOVUNSJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O4S/c1-20-29(25-4-2-3-5-26(25)32(20)19-21-6-8-23(30)9-7-21)22-12-14-31(15-13-22)37(33,34)24-10-11-27-28(18-24)36-17-16-35-27/h2-12,18H,13-17,19H2,1H3.

What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole?

1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole has a molecular weight of 535.07 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole is sourced from PubChem (CID 53027439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).