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

C32H41FN4O8 — CID 10054740

IUPAC1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]urea;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C1(c2ccccc2)CCC(CNC(=O)NCCc2c[nH]c3ccc(F)cc23)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H33FN4O.C6H8O7/c1-31(2)26(21-6-4-3-5-7-21)13-10-19(11-14-26)17-30-25(32)28-15-12-20-18-29-24-9-8-22(27)16-23(20)24;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-9,16,18-19,29H,10-15,17H2,1-2H3,(H2,28,30,32);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCBRHLFWYBLQJMX-UHFFFAOYSA-N
MW628.70 g/mol
LogP3.55
Rot. Bonds12

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

1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]urea;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 10054740) has the molecular formula C32H41FN4O8 and a molecular weight of 628.70 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]urea;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]urea;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID10054740
Molecular FormulaC32H41FN4O8
Molecular Weight628.70 g/mol
Exact Mass628.29
IUPAC Name1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]urea;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C1(c2ccccc2)CCC(CNC(=O)NCCc2c[nH]c3ccc(F)cc23)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H33FN4O.C6H8O7/c1-31(2)26(21-6-4-3-5-7-21)13-10-19(11-14-26)17-30-25(32)28-15-12-20-18-29-24-9-8-22(27)16-23(20)24;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-9,16,18-19,29H,10-15,17H2,1-2H3,(H2,28,30,32);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCBRHLFWYBLQJMX-UHFFFAOYSA-N
XLogP3.55
TPSA192.29 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.70
LogP ≤ 53.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]urea;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]urea;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 10054740) is 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]urea;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]urea;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]urea;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)C1(c2ccccc2)CCC(CNC(=O)NCCc2c[nH]c3ccc(F)cc23)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]urea;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is CBRHLFWYBLQJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O.C6H8O7/c1-31(2)26(21-6-4-3-5-7-21)13-10-19(11-14-26)17-30-25(32)28-15-12-20-18-29-24-9-8-22(27)16-23(20)24;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-9,16,18-19,29H,10-15,17H2,1-2H3,(H2,28,30,32);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]urea;2-hydroxypropane-1,2,3-tricarboxylic acid?
1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]urea;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 628.70 g/mol, XLogP of 3.55, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]urea;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 10054740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).