N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-2-(6-fluoroindol-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C25H35FN4O8 — CID 171672313

IUPACN-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-2-(6-fluoroindol-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN1CCC(CNC(=O)Cn2ccc3ccc(F)cc32)(N(C)C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H27FN4O.C6H8O7/c1-22(2)19(7-10-23(3)11-8-19)14-21-18(25)13-24-9-6-15-4-5-16(20)12-17(15)24;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,9,12H,7-8,10-11,13-14H2,1-3H3,(H,21,25);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyVFIOZICETDRQNX-UHFFFAOYSA-N
MW538.57 g/mol
LogP0.67
Rot. Bonds10

About N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-2-(6-fluoroindol-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-2-(6-fluoroindol-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171672313) has the molecular formula C25H35FN4O8 and a molecular weight of 538.57 g/mol. Its IUPAC name is N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-2-(6-fluoroindol-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-2-(6-fluoroindol-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171672313
Molecular FormulaC25H35FN4O8
Molecular Weight538.57 g/mol
Exact Mass538.24
IUPAC NameN-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-2-(6-fluoroindol-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN1CCC(CNC(=O)Cn2ccc3ccc(F)cc32)(N(C)C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H27FN4O.C6H8O7/c1-22(2)19(7-10-23(3)11-8-19)14-21-18(25)13-24-9-6-15-4-5-16(20)12-17(15)24;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,9,12H,7-8,10-11,13-14H2,1-3H3,(H,21,25);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyVFIOZICETDRQNX-UHFFFAOYSA-N
XLogP0.67
TPSA172.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.57
LogP ≤ 50.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

2-(6-fluoroindol-1-yl)acetic acid
CID 6498201
2-(6-fluoroindol-1-yl)-N-(3-indol-1-ylpropyl)acetamide
CID 166330830
N-ethyl-2-(6-fluoroindol-1-yl)-N-methylacetamide
CID 116619982
(2R)-5-(carbamoylamino)-2-[[2-(6-fluoroindol-1-yl)acetyl]amino]pentanoic acid
CID 39313777
6-(6-fluoroindol-1-yl)hexan-2-one
CID 62025777
2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-N-[2-(6-fluoroindol-1-yl)ethyl]acetamide
CID 86206946
(2R)-2-[[2-(6-fluoroindol-1-yl)acetyl]amino]-3-phenylpropanoic acid
CID 95118338
2-[[2-(6-fluoroindol-1-yl)acetyl]amino]-3-phenylpropanoic acid
CID 47001059
2-(6-fluoroindol-1-yl)-N-(2-pyridin-2-ylethyl)acetamide
CID 71708934
N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-2-(6-fluoroindol-1-yl)acetamide
CID 110165103
3-[[2-(6-chloroindol-1-yl)acetyl]amino]-N,N-dimethylpropanamide
CID 51091479
2-(5-fluoroindol-1-yl)-N-(3-methoxypropyl)acetamide
CID 63850800

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-2-(6-fluoroindol-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-2-(6-fluoroindol-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171672313) is N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-2-(6-fluoroindol-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-2-(6-fluoroindol-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-2-(6-fluoroindol-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CN1CCC(CNC(=O)Cn2ccc3ccc(F)cc32)(N(C)C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-2-(6-fluoroindol-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is VFIOZICETDRQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O.C6H8O7/c1-22(2)19(7-10-23(3)11-8-19)14-21-18(25)13-24-9-6-15-4-5-16(20)12-17(15)24;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,9,12H,7-8,10-11,13-14H2,1-3H3,(H,21,25);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-2-(6-fluoroindol-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-2-(6-fluoroindol-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 538.57 g/mol, XLogP of 0.67, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-2-(6-fluoroindol-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171672313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).