2-[4-(azetidin-1-yl)-4-phenylcyclohexyl]-3-methyl-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid

C30H36N2O7 — CID 24952595

IUPAC2-[4-(azetidin-1-yl)-4-phenylcyclohexyl]-3-methyl-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1c(C2CCC(c3ccccc3)(N3CCC3)CC2)[nH]c2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H28N2.C6H8O7/c1-18-21-10-5-6-11-22(21)25-23(18)19-12-14-24(15-13-19,26-16-7-17-26)20-8-3-2-4-9-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-6,8-11,19,25H,7,12-17H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyLYXCVECBBYDDGD-UHFFFAOYSA-N
MW536.63 g/mol
LogP4.49
Rot. Bonds8

About 2-[4-(azetidin-1-yl)-4-phenylcyclohexyl]-3-methyl-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid

2-[4-(azetidin-1-yl)-4-phenylcyclohexyl]-3-methyl-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 24952595) has the molecular formula C30H36N2O7 and a molecular weight of 536.63 g/mol. Its IUPAC name is 2-[4-(azetidin-1-yl)-4-phenylcyclohexyl]-3-methyl-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[4-(azetidin-1-yl)-4-phenylcyclohexyl]-3-methyl-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID24952595
Molecular FormulaC30H36N2O7
Molecular Weight536.63 g/mol
Exact Mass536.25
IUPAC Name2-[4-(azetidin-1-yl)-4-phenylcyclohexyl]-3-methyl-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1c(C2CCC(c3ccccc3)(N3CCC3)CC2)[nH]c2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H28N2.C6H8O7/c1-18-21-10-5-6-11-22(21)25-23(18)19-12-14-24(15-13-19,26-16-7-17-26)20-8-3-2-4-9-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-6,8-11,19,25H,7,12-17H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyLYXCVECBBYDDGD-UHFFFAOYSA-N
XLogP4.49
TPSA151.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(azetidin-1-yl)-4-phenylcyclohexyl]-3-methyl-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[4-(azetidin-1-yl)-4-phenylcyclohexyl]-3-methyl-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 24952595) is 2-[4-(azetidin-1-yl)-4-phenylcyclohexyl]-3-methyl-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[4-(azetidin-1-yl)-4-phenylcyclohexyl]-3-methyl-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[4-(azetidin-1-yl)-4-phenylcyclohexyl]-3-methyl-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1c(C2CCC(c3ccccc3)(N3CCC3)CC2)[nH]c2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[4-(azetidin-1-yl)-4-phenylcyclohexyl]-3-methyl-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is LYXCVECBBYDDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2.C6H8O7/c1-18-21-10-5-6-11-22(21)25-23(18)19-12-14-24(15-13-19,26-16-7-17-26)20-8-3-2-4-9-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-6,8-11,19,25H,7,12-17H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-[4-(azetidin-1-yl)-4-phenylcyclohexyl]-3-methyl-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-[4-(azetidin-1-yl)-4-phenylcyclohexyl]-3-methyl-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 536.63 g/mol, XLogP of 4.49, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azetidin-1-yl)-4-phenylcyclohexyl]-3-methyl-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 24952595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).