N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-5-(5-fluoro-1H-indol-3-yl)pentanamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C34H44FN3O8 — CID 10461817

IUPACN-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-5-(5-fluoro-1H-indol-3-yl)pentanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C1(c2ccccc2)CCC(CNC(=O)CCCCc2c[nH]c3ccc(F)cc23)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C28H36FN3O.C6H8O7/c1-32(2)28(23-9-4-3-5-10-23)16-14-21(15-17-28)19-31-27(33)11-7-6-8-22-20-30-26-13-12-24(29)18-25(22)26;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,9-10,12-13,18,20-21,30H,6-8,11,14-17,19H2,1-2H3,(H,31,33);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyOURRYKXZWSMPCC-UHFFFAOYSA-N
MW641.74 g/mol
LogP4.53
Rot. Bonds14

About N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-5-(5-fluoro-1H-indol-3-yl)pentanamide;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-5-(5-fluoro-1H-indol-3-yl)pentanamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 10461817) has the molecular formula C34H44FN3O8 and a molecular weight of 641.74 g/mol. Its IUPAC name is N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-5-(5-fluoro-1H-indol-3-yl)pentanamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-5-(5-fluoro-1H-indol-3-yl)pentanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID10461817
Molecular FormulaC34H44FN3O8
Molecular Weight641.74 g/mol
Exact Mass641.31
IUPAC NameN-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-5-(5-fluoro-1H-indol-3-yl)pentanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C1(c2ccccc2)CCC(CNC(=O)CCCCc2c[nH]c3ccc(F)cc23)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C28H36FN3O.C6H8O7/c1-32(2)28(23-9-4-3-5-10-23)16-14-21(15-17-28)19-31-27(33)11-7-6-8-22-20-30-26-13-12-24(29)18-25(22)26;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,9-10,12-13,18,20-21,30H,6-8,11,14-17,19H2,1-2H3,(H,31,33);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyOURRYKXZWSMPCC-UHFFFAOYSA-N
XLogP4.53
TPSA180.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.74
LogP ≤ 54.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-5-(5-fluoro-1H-indol-3-yl)pentanamide;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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-5-(5-fluoro-1H-indol-3-yl)pentanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-5-(5-fluoro-1H-indol-3-yl)pentanamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 10461817) is N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-5-(5-fluoro-1H-indol-3-yl)pentanamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-5-(5-fluoro-1H-indol-3-yl)pentanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-5-(5-fluoro-1H-indol-3-yl)pentanamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)C1(c2ccccc2)CCC(CNC(=O)CCCCc2c[nH]c3ccc(F)cc23)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-5-(5-fluoro-1H-indol-3-yl)pentanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is OURRYKXZWSMPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O.C6H8O7/c1-32(2)28(23-9-4-3-5-10-23)16-14-21(15-17-28)19-31-27(33)11-7-6-8-22-20-30-26-13-12-24(29)18-25(22)26;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,9-10,12-13,18,20-21,30H,6-8,11,14-17,19H2,1-2H3,(H,31,33);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-5-(5-fluoro-1H-indol-3-yl)pentanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-5-(5-fluoro-1H-indol-3-yl)pentanamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 641.74 g/mol, XLogP of 4.53, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-5-(5-fluoro-1H-indol-3-yl)pentanamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 10461817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).