2-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]amino]oxypropane-1,2,3-tricarboxylic acid

C32H39FN4O8 — CID 91349631

IUPAC2-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]amino]oxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C1(c2ccccc2)CCC(CN(OC(CC(=O)O)(CC(=O)O)C(=O)O)C(=O)NCCc2c[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C32H39FN4O8/c1-36(2)31(23-6-4-3-5-7-23)13-10-21(11-14-31)20-37(45-32(29(42)43,17-27(38)39)18-28(40)41)30(44)34-15-12-22-19-35-26-9-8-24(33)16-25(22)26/h3-9,16,19,21,35H,10-15,17-18,20H2,1-2H3,(H,34,44)(H,38,39)(H,40,41)(H,42,43)
InChIKeyKAYXVPPDVLVGBG-UHFFFAOYSA-N
MW626.68 g/mol
LogP4.21
Rot. Bonds14

About 2-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]amino]oxypropane-1,2,3-tricarboxylic acid

2-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]amino]oxypropane-1,2,3-tricarboxylic acid (PubChem CID 91349631) has the molecular formula C32H39FN4O8 and a molecular weight of 626.68 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]amino]oxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]amino]oxypropane-1,2,3-tricarboxylic acid
PubChem CID91349631
Molecular FormulaC32H39FN4O8
Molecular Weight626.68 g/mol
Exact Mass626.28
IUPAC Name2-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]amino]oxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C1(c2ccccc2)CCC(CN(OC(CC(=O)O)(CC(=O)O)C(=O)O)C(=O)NCCc2c[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C32H39FN4O8/c1-36(2)31(23-6-4-3-5-7-23)13-10-21(11-14-31)20-37(45-32(29(42)43,17-27(38)39)18-28(40)41)30(44)34-15-12-22-19-35-26-9-8-24(33)16-25(22)26/h3-9,16,19,21,35H,10-15,17-18,20H2,1-2H3,(H,34,44)(H,38,39)(H,40,41)(H,42,43)
InChIKeyKAYXVPPDVLVGBG-UHFFFAOYSA-N
XLogP4.21
TPSA172.50 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.68
LogP ≤ 54.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]amino]oxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]amino]oxypropane-1,2,3-tricarboxylic acid (CID 91349631) is 2-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]amino]oxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]amino]oxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]amino]oxypropane-1,2,3-tricarboxylic acid is CN(C)C1(c2ccccc2)CCC(CN(OC(CC(=O)O)(CC(=O)O)C(=O)O)C(=O)NCCc2c[nH]c3ccc(F)cc23)CC1.
What is the InChIKey of 2-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]amino]oxypropane-1,2,3-tricarboxylic acid?
The InChIKey is KAYXVPPDVLVGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN4O8/c1-36(2)31(23-6-4-3-5-7-23)13-10-21(11-14-31)20-37(45-32(29(42)43,17-27(38)39)18-28(40)41)30(44)34-15-12-22-19-35-26-9-8-24(33)16-25(22)26/h3-9,16,19,21,35H,10-15,17-18,20H2,1-2H3,(H,34,44)(H,38,39)(H,40,41)(H,42,43).
What are the key properties of 2-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]amino]oxypropane-1,2,3-tricarboxylic acid?
2-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]amino]oxypropane-1,2,3-tricarboxylic acid has a molecular weight of 626.68 g/mol, XLogP of 4.21, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]amino]oxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 91349631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).