1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]indole

C31H30ClFN2O2S — CID 53027610

About 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]indole

1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]indole (PubChem CID 53027610) has the molecular formula C31H30ClFN2O2S and a molecular weight of 549.11 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]indole.

Molecular Properties

• Compound Name: 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]indole
• PubChem CID: 53027610
• Molecular Formula: C31H30ClFN2O2S
• Molecular Weight: 549.11 g/mol
• Exact Mass: 548.17
• IUPAC Name: 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]indole
• SMILES: Cc1c(C2=CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c2ccccc2n1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C31H30ClFN2O2S/c1-21-31(26-9-4-5-12-30(26)35(21)20-27-28(32)10-6-11-29(27)33)23-15-17-34(18-16-23)38(36,37)25-14-13-22-7-2-3-8-24(22)19-25/h4-6,9-15,19H,2-3,7-8,16-18,20H2,1H3
• InChIKey: YVAXXEVSCNLWQC-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 42.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.11
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]indole?

The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]indole (CID 53027610) is 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]indole.

What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]indole?

The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]indole is Cc1c(C2=CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c2ccccc2n1Cc1c(F)cccc1Cl.

What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]indole?

The InChIKey is YVAXXEVSCNLWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN2O2S/c1-21-31(26-9-4-5-12-30(26)35(21)20-27-28(32)10-6-11-29(27)33)23-15-17-34(18-16-23)38(36,37)25-14-13-22-7-2-3-8-24(22)19-25/h4-6,9-15,19H,2-3,7-8,16-18,20H2,1H3.

What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]indole?

1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]indole has a molecular weight of 549.11 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]indole is sourced from PubChem (CID 53027610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).