N-[1-[(7-ethyl-1H-indol-3-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C30H36FN3O8 — CID 171671443

IUPACN-[1-[(7-ethyl-1H-indol-3-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCc1cccc2c(CN3CCC(NC(C)=O)(c4ccccc4F)CC3)c[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H28FN3O.C6H8O7/c1-3-18-7-6-8-20-19(15-26-23(18)20)16-28-13-11-24(12-14-28,27-17(2)29)21-9-4-5-10-22(21)25;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-10,15,26H,3,11-14,16H2,1-2H3,(H,27,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyLAGNEELQDLCXGM-UHFFFAOYSA-N
MW585.63 g/mol
LogP3.25
Rot. Bonds10

About N-[1-[(7-ethyl-1H-indol-3-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[1-[(7-ethyl-1H-indol-3-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671443) has the molecular formula C30H36FN3O8 and a molecular weight of 585.63 g/mol. Its IUPAC name is N-[1-[(7-ethyl-1H-indol-3-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-[1-[(7-ethyl-1H-indol-3-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171671443
Molecular FormulaC30H36FN3O8
Molecular Weight585.63 g/mol
Exact Mass585.25
IUPAC NameN-[1-[(7-ethyl-1H-indol-3-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCc1cccc2c(CN3CCC(NC(C)=O)(c4ccccc4F)CC3)c[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H28FN3O.C6H8O7/c1-3-18-7-6-8-20-19(15-26-23(18)20)16-28-13-11-24(12-14-28,27-17(2)29)21-9-4-5-10-22(21)25;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-10,15,26H,3,11-14,16H2,1-2H3,(H,27,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyLAGNEELQDLCXGM-UHFFFAOYSA-N
XLogP3.25
TPSA180.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 53.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze N-[1-[(7-ethyl-1H-indol-3-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 2-[3-[[4-acetamido-4-(2-fluorophenyl)piperidin-1-yl]methyl]indol-1-yl]acetate
CID 171670478
N-[4-(2-fluorophenyl)-1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671352
N-[4-(2-fluorophenyl)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671327
N-[4-(2-fluorophenyl)-1-[(2-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]acetamide
CID 16673738
N-[4-(4-fluorophenyl)-1-[[2-(2-methylprop-2-enoxy)phenyl]methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671501
N-[4-(4-fluorophenyl)-1-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671507
N-[4-(2-fluorophenyl)-1-[(2-methyl-1-benzofuran-3-yl)methyl]piperidin-4-yl]acetamide
CID 46965793
N-[4-(4-fluorophenyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171700612
N-[1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(4-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670474
1-[(7-ethyl-1H-indol-3-yl)methyl]azetidine-3-carboxylic acid
CID 65071937
N-[4-(4-fluorophenyl)-1-[(2-methoxy-6-methylquinolin-3-yl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671478
N-[4-(4-fluorophenyl)-1-[(2-piperidin-1-ylphenyl)methyl]piperidin-4-yl]acetamide
CID 16673788

Frequently Asked Questions

What is the IUPAC name of N-[1-[(7-ethyl-1H-indol-3-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-[1-[(7-ethyl-1H-indol-3-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671443) is N-[1-[(7-ethyl-1H-indol-3-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-[1-[(7-ethyl-1H-indol-3-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-[1-[(7-ethyl-1H-indol-3-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CCc1cccc2c(CN3CCC(NC(C)=O)(c4ccccc4F)CC3)c[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-[1-[(7-ethyl-1H-indol-3-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is LAGNEELQDLCXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O.C6H8O7/c1-3-18-7-6-8-20-19(15-26-23(18)20)16-28-13-11-24(12-14-28,27-17(2)29)21-9-4-5-10-22(21)25;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-10,15,26H,3,11-14,16H2,1-2H3,(H,27,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-[1-[(7-ethyl-1H-indol-3-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-[1-[(7-ethyl-1H-indol-3-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 585.63 g/mol, XLogP of 3.25, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(7-ethyl-1H-indol-3-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).