3-[2,3,5,6-tetraoxo-4-(2-propyl-1H-indol-3-yl)cyclohexyl]-1H-indole-2-carboxylic acid

C26H20N2O6 — CID 57307773

IUPAC3-[2,3,5,6-tetraoxo-4-(2-propyl-1H-indol-3-yl)cyclohexyl]-1H-indole-2-carboxylic acid
SMILESCCCc1[nH]c2ccccc2c1C1C(=O)C(=O)C(c2c(C(=O)O)[nH]c3ccccc23)C(=O)C1=O
InChIInChI=1S/C26H20N2O6/c1-2-7-16-17(12-8-3-5-10-14(12)27-16)19-22(29)24(31)20(25(32)23(19)30)18-13-9-4-6-11-15(13)28-21(18)26(33)34/h3-6,8-11,19-20,27-28H,2,7H2,1H3,(H,33,34)
InChIKeyGBCFOHJNASSFBW-UHFFFAOYSA-N
MW456.45 g/mol
LogP3.46
Rot. Bonds5

About 3-[2,3,5,6-tetraoxo-4-(2-propyl-1H-indol-3-yl)cyclohexyl]-1H-indole-2-carboxylic acid

3-[2,3,5,6-tetraoxo-4-(2-propyl-1H-indol-3-yl)cyclohexyl]-1H-indole-2-carboxylic acid (PubChem CID 57307773) has the molecular formula C26H20N2O6 and a molecular weight of 456.45 g/mol. Its IUPAC name is 3-[2,3,5,6-tetraoxo-4-(2-propyl-1H-indol-3-yl)cyclohexyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2,3,5,6-tetraoxo-4-(2-propyl-1H-indol-3-yl)cyclohexyl]-1H-indole-2-carboxylic acid
PubChem CID57307773
Molecular FormulaC26H20N2O6
Molecular Weight456.45 g/mol
Exact Mass456.13
IUPAC Name3-[2,3,5,6-tetraoxo-4-(2-propyl-1H-indol-3-yl)cyclohexyl]-1H-indole-2-carboxylic acid
SMILESCCCc1[nH]c2ccccc2c1C1C(=O)C(=O)C(c2c(C(=O)O)[nH]c3ccccc23)C(=O)C1=O
InChIInChI=1S/C26H20N2O6/c1-2-7-16-17(12-8-3-5-10-14(12)27-16)19-22(29)24(31)20(25(32)23(19)30)18-13-9-4-6-11-15(13)28-21(18)26(33)34/h3-6,8-11,19-20,27-28H,2,7H2,1H3,(H,33,34)
InChIKeyGBCFOHJNASSFBW-UHFFFAOYSA-N
XLogP3.46
TPSA137.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3,5,6-tetraoxo-4-(2-propyl-1H-indol-3-yl)cyclohexyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2,3,5,6-tetraoxo-4-(2-propyl-1H-indol-3-yl)cyclohexyl]-1H-indole-2-carboxylic acid (CID 57307773) is 3-[2,3,5,6-tetraoxo-4-(2-propyl-1H-indol-3-yl)cyclohexyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2,3,5,6-tetraoxo-4-(2-propyl-1H-indol-3-yl)cyclohexyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2,3,5,6-tetraoxo-4-(2-propyl-1H-indol-3-yl)cyclohexyl]-1H-indole-2-carboxylic acid is CCCc1[nH]c2ccccc2c1C1C(=O)C(=O)C(c2c(C(=O)O)[nH]c3ccccc23)C(=O)C1=O.
What is the InChIKey of 3-[2,3,5,6-tetraoxo-4-(2-propyl-1H-indol-3-yl)cyclohexyl]-1H-indole-2-carboxylic acid?
The InChIKey is GBCFOHJNASSFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O6/c1-2-7-16-17(12-8-3-5-10-14(12)27-16)19-22(29)24(31)20(25(32)23(19)30)18-13-9-4-6-11-15(13)28-21(18)26(33)34/h3-6,8-11,19-20,27-28H,2,7H2,1H3,(H,33,34).
What are the key properties of 3-[2,3,5,6-tetraoxo-4-(2-propyl-1H-indol-3-yl)cyclohexyl]-1H-indole-2-carboxylic acid?
3-[2,3,5,6-tetraoxo-4-(2-propyl-1H-indol-3-yl)cyclohexyl]-1H-indole-2-carboxylic acid has a molecular weight of 456.45 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3,5,6-tetraoxo-4-(2-propyl-1H-indol-3-yl)cyclohexyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 57307773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).