2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetamide;2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-piperidin-1-ylethanone

C51H58Cl2F2N6O2 — CID 69187272

IUPAC2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetamide;2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-piperidin-1-ylethanone
SMILESCc1c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc2n1CC(=O)N1CCCCC1.Cc1c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc2n1CC(N)=O
InChIInChI=1S/C28H33ClFN3O.C23H25ClFN3O/c1-20-23(18-31-16-12-21(13-17-31)28-24(29)9-7-10-25(28)30)22-8-3-4-11-26(22)33(20)19-27(34)32-14-5-2-6-15-32;1-15-18(17-5-2-3-8-21(17)28(15)14-22(26)29)13-27-11-9-16(10-12-27)23-19(24)6-4-7-20(23)25/h3-4,7-11,21H,2,5-6,12-19H2,1H3;2-8,16H,9-14H2,1H3,(H2,26,29)
InChIKeyNMIHEEJMJFWCDI-UHFFFAOYSA-N
MW895.97 g/mol
LogP10.74
Rot. Bonds10

About 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetamide;2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-piperidin-1-ylethanone

2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetamide;2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 69187272) has the molecular formula C51H58Cl2F2N6O2 and a molecular weight of 895.97 g/mol. Its IUPAC name is 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetamide;2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetamide;2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-piperidin-1-ylethanone
PubChem CID69187272
Molecular FormulaC51H58Cl2F2N6O2
Molecular Weight895.97 g/mol
Exact Mass894.40
IUPAC Name2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetamide;2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-piperidin-1-ylethanone
SMILESCc1c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc2n1CC(=O)N1CCCCC1.Cc1c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc2n1CC(N)=O
InChIInChI=1S/C28H33ClFN3O.C23H25ClFN3O/c1-20-23(18-31-16-12-21(13-17-31)28-24(29)9-7-10-25(28)30)22-8-3-4-11-26(22)33(20)19-27(34)32-14-5-2-6-15-32;1-15-18(17-5-2-3-8-21(17)28(15)14-22(26)29)13-27-11-9-16(10-12-27)23-19(24)6-4-7-20(23)25/h3-4,7-11,21H,2,5-6,12-19H2,1H3;2-8,16H,9-14H2,1H3,(H2,26,29)
InChIKeyNMIHEEJMJFWCDI-UHFFFAOYSA-N
XLogP10.74
TPSA79.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.97
LogP ≤ 510.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetamide;2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetamide;2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-piperidin-1-ylethanone (CID 69187272) is 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetamide;2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetamide;2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetamide;2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-piperidin-1-ylethanone is Cc1c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc2n1CC(=O)N1CCCCC1.Cc1c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc2n1CC(N)=O.
What is the InChIKey of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetamide;2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is NMIHEEJMJFWCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN3O.C23H25ClFN3O/c1-20-23(18-31-16-12-21(13-17-31)28-24(29)9-7-10-25(28)30)22-8-3-4-11-26(22)33(20)19-27(34)32-14-5-2-6-15-32;1-15-18(17-5-2-3-8-21(17)28(15)14-22(26)29)13-27-11-9-16(10-12-27)23-19(24)6-4-7-20(23)25/h3-4,7-11,21H,2,5-6,12-19H2,1H3;2-8,16H,9-14H2,1H3,(H2,26,29).
What are the key properties of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetamide;2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-piperidin-1-ylethanone?
2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetamide;2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 895.97 g/mol, XLogP of 10.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetamide;2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 69187272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).