2-hydroxypropane-1,2,3-tricarboxylic acid;N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine

C31H38N2O8 — CID 66986523

About 2-hydroxypropane-1,2,3-tricarboxylic acid;N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine

2-hydroxypropane-1,2,3-tricarboxylic acid;N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine (PubChem CID 66986523) has the molecular formula C31H38N2O8 and a molecular weight of 566.65 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine.

Molecular Properties

• Compound Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
• PubChem CID: 66986523
• Molecular Formula: C31H38N2O8
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.26
• IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
• SMILES: CC1Cc2c([nH]c3ccccc23)C2(CCC(c3ccccc3)(N(C)C)CC2)O1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C25H30N2O.C6H8O7/c1-18-17-21-20-11-7-8-12-22(20)26-23(21)25(28-18)15-13-24(14-16-25,27(2)3)19-9-5-4-6-10-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-12,18,26H,13-17H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: XDOLBYXRBBPPEX-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 160.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?

The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine (CID 66986523) is 2-hydroxypropane-1,2,3-tricarboxylic acid;N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine.

What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?

The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine is CC1Cc2c([nH]c3ccccc23)C2(CCC(c3ccccc3)(N(C)C)CC2)O1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?

The InChIKey is XDOLBYXRBBPPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O.C6H8O7/c1-18-17-21-20-11-7-8-12-22(20)26-23(21)25(28-18)15-13-24(14-16-25,27(2)3)19-9-5-4-6-10-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-12,18,26H,13-17H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?

2-hydroxypropane-1,2,3-tricarboxylic acid;N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine has a molecular weight of 566.65 g/mol, XLogP of 4.11, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine is sourced from PubChem (CID 66986523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).