N,N-dimethyl-4-[3-(2-morpholin-4-ylethyl)-1H-indol-2-yl]-1-phenylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C34H45N3O8 — CID 24952949

About N,N-dimethyl-4-[3-(2-morpholin-4-ylethyl)-1H-indol-2-yl]-1-phenylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

N,N-dimethyl-4-[3-(2-morpholin-4-ylethyl)-1H-indol-2-yl]-1-phenylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 24952949) has the molecular formula C34H45N3O8 and a molecular weight of 623.75 g/mol. Its IUPAC name is N,N-dimethyl-4-[3-(2-morpholin-4-ylethyl)-1H-indol-2-yl]-1-phenylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[3-(2-morpholin-4-ylethyl)-1H-indol-2-yl]-1-phenylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 24952949
• Molecular Formula: C34H45N3O8
• Molecular Weight: 623.75 g/mol
• Exact Mass: 623.32
• IUPAC Name: N,N-dimethyl-4-[3-(2-morpholin-4-ylethyl)-1H-indol-2-yl]-1-phenylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CN(C)C1(c2ccccc2)CCC(c2[nH]c3ccccc3c2CCN2CCOCC2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C28H37N3O.C6H8O7/c1-30(2)28(23-8-4-3-5-9-23)15-12-22(13-16-28)27-25(14-17-31-18-20-32-21-19-31)24-10-6-7-11-26(24)29-27;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11,22,29H,12-21H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: NVHPOFFNCIVYIP-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 163.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.75
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[3-(2-morpholin-4-ylethyl)-1H-indol-2-yl]-1-phenylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of N,N-dimethyl-4-[3-(2-morpholin-4-ylethyl)-1H-indol-2-yl]-1-phenylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 24952949) is N,N-dimethyl-4-[3-(2-morpholin-4-ylethyl)-1H-indol-2-yl]-1-phenylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for N,N-dimethyl-4-[3-(2-morpholin-4-ylethyl)-1H-indol-2-yl]-1-phenylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for N,N-dimethyl-4-[3-(2-morpholin-4-ylethyl)-1H-indol-2-yl]-1-phenylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)C1(c2ccccc2)CCC(c2[nH]c3ccccc3c2CCN2CCOCC2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of N,N-dimethyl-4-[3-(2-morpholin-4-ylethyl)-1H-indol-2-yl]-1-phenylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is NVHPOFFNCIVYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O.C6H8O7/c1-30(2)28(23-8-4-3-5-9-23)15-12-22(13-16-28)27-25(14-17-31-18-20-32-21-19-31)24-10-6-7-11-26(24)29-27;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11,22,29H,12-21H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of N,N-dimethyl-4-[3-(2-morpholin-4-ylethyl)-1H-indol-2-yl]-1-phenylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

N,N-dimethyl-4-[3-(2-morpholin-4-ylethyl)-1H-indol-2-yl]-1-phenylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 623.75 g/mol, XLogP of 3.91, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[3-(2-morpholin-4-ylethyl)-1H-indol-2-yl]-1-phenylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 24952949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).