1-benzyl-3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-phenylindole

C33H29Cl2FN2 — CID 11284158

IUPAC1-benzyl-3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-phenylindole
SMILESFc1ccc2c(c1)c(CN1CCC(c3c(Cl)cccc3Cl)CC1)c(-c1ccccc1)n2Cc1ccccc1
InChIInChI=1S/C33H29Cl2FN2/c34-29-12-7-13-30(35)32(29)24-16-18-37(19-17-24)22-28-27-20-26(36)14-15-31(27)38(21-23-8-3-1-4-9-23)33(28)25-10-5-2-6-11-25/h1-15,20,24H,16-19,21-22H2
InChIKeyWHOBYBMPUMSEHB-UHFFFAOYSA-N
MW543.51 g/mol
LogP9.18
Rot. Bonds6

About 1-benzyl-3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-phenylindole

1-benzyl-3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-phenylindole (PubChem CID 11284158) has the molecular formula C33H29Cl2FN2 and a molecular weight of 543.51 g/mol. Its IUPAC name is 1-benzyl-3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-phenylindole.

Molecular Properties

Compound Name1-benzyl-3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-phenylindole
PubChem CID11284158
Molecular FormulaC33H29Cl2FN2
Molecular Weight543.51 g/mol
Exact Mass542.17
IUPAC Name1-benzyl-3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-phenylindole
SMILESFc1ccc2c(c1)c(CN1CCC(c3c(Cl)cccc3Cl)CC1)c(-c1ccccc1)n2Cc1ccccc1
InChIInChI=1S/C33H29Cl2FN2/c34-29-12-7-13-30(35)32(29)24-16-18-37(19-17-24)22-28-27-20-26(36)14-15-31(27)38(21-23-8-3-1-4-9-23)33(28)25-10-5-2-6-11-25/h1-15,20,24H,16-19,21-22H2
InChIKeyWHOBYBMPUMSEHB-UHFFFAOYSA-N
XLogP9.18
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.51
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-phenylindole?
The IUPAC name of 1-benzyl-3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-phenylindole (CID 11284158) is 1-benzyl-3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-phenylindole.
What is the SMILES notation for 1-benzyl-3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-phenylindole?
The canonical SMILES for 1-benzyl-3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-phenylindole is Fc1ccc2c(c1)c(CN1CCC(c3c(Cl)cccc3Cl)CC1)c(-c1ccccc1)n2Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-phenylindole?
The InChIKey is WHOBYBMPUMSEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29Cl2FN2/c34-29-12-7-13-30(35)32(29)24-16-18-37(19-17-24)22-28-27-20-26(36)14-15-31(27)38(21-23-8-3-1-4-9-23)33(28)25-10-5-2-6-11-25/h1-15,20,24H,16-19,21-22H2.
What are the key properties of 1-benzyl-3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-phenylindole?
1-benzyl-3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-phenylindole has a molecular weight of 543.51 g/mol, XLogP of 9.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-5-fluoro-2-phenylindole is sourced from PubChem (CID 11284158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).