1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-[2-methyl-3-[[7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-4-yl]oxymethyl]phenyl]indole

C39H47F2N3O — CID 139498468

About 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-[2-methyl-3-[[7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-4-yl]oxymethyl]phenyl]indole

1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-[2-methyl-3-[[7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-4-yl]oxymethyl]phenyl]indole (PubChem CID 139498468) has the molecular formula C39H47F2N3O and a molecular weight of 611.82 g/mol. Its IUPAC name is 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-[2-methyl-3-[[7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-4-yl]oxymethyl]phenyl]indole.

Molecular Properties

• Compound Name: 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-[2-methyl-3-[[7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-4-yl]oxymethyl]phenyl]indole
• PubChem CID: 139498468
• Molecular Formula: C39H47F2N3O
• Molecular Weight: 611.82 g/mol
• Exact Mass: 611.37
• IUPAC Name: 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-[2-methyl-3-[[7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-4-yl]oxymethyl]phenyl]indole
• SMILES: Cc1c(COc2ccc(CN3CCCC[C@H]3C)c3c2CCC3)cccc1-c1cccc2c1ccn2CCCN1CCC(F)(F)C1
• InChI: InChI=1S/C39H47F2N3O/c1-28-9-3-4-21-44(28)25-30-16-17-38(36-14-6-12-33(30)36)45-26-31-10-5-11-32(29(31)2)34-13-7-15-37-35(34)18-23-43(37)22-8-20-42-24-19-39(40,41)27-42/h5,7,10-11,13,15-18,23,28H,3-4,6,8-9,12,14,19-22,24-27H2,1-2H3/t28-/m1/s1
• InChIKey: ICXOXPGCTJAIDG-MUUNZHRXSA-N
• XLogP: 8.79
• TPSA: 20.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.82
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-[2-methyl-3-[[7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-4-yl]oxymethyl]phenyl]indole?

The IUPAC name of 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-[2-methyl-3-[[7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-4-yl]oxymethyl]phenyl]indole (CID 139498468) is 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-[2-methyl-3-[[7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-4-yl]oxymethyl]phenyl]indole.

What is the SMILES notation for 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-[2-methyl-3-[[7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-4-yl]oxymethyl]phenyl]indole?

The canonical SMILES for 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-[2-methyl-3-[[7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-4-yl]oxymethyl]phenyl]indole is Cc1c(COc2ccc(CN3CCCC[C@H]3C)c3c2CCC3)cccc1-c1cccc2c1ccn2CCCN1CCC(F)(F)C1.

What is the InChIKey of 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-[2-methyl-3-[[7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-4-yl]oxymethyl]phenyl]indole?

The InChIKey is ICXOXPGCTJAIDG-MUUNZHRXSA-N. The full InChI is InChI=1S/C39H47F2N3O/c1-28-9-3-4-21-44(28)25-30-16-17-38(36-14-6-12-33(30)36)45-26-31-10-5-11-32(29(31)2)34-13-7-15-37-35(34)18-23-43(37)22-8-20-42-24-19-39(40,41)27-42/h5,7,10-11,13,15-18,23,28H,3-4,6,8-9,12,14,19-22,24-27H2,1-2H3/t28-/m1/s1.

What are the key properties of 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-[2-methyl-3-[[7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-4-yl]oxymethyl]phenyl]indole?

1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-[2-methyl-3-[[7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-4-yl]oxymethyl]phenyl]indole has a molecular weight of 611.82 g/mol, XLogP of 8.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-[2-methyl-3-[[7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-4-yl]oxymethyl]phenyl]indole is sourced from PubChem (CID 139498468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).