1-(4-carboxybutyl)-3-cyclohexylindole-6-carboxylic acid

C20H25NO4 — CID 56590629

IUPAC1-(4-carboxybutyl)-3-cyclohexylindole-6-carboxylic acid
SMILESO=C(O)CCCCn1cc(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C20H25NO4/c22-19(23)8-4-5-11-21-13-17(14-6-2-1-3-7-14)16-10-9-15(20(24)25)12-18(16)21/h9-10,12-14H,1-8,11H2,(H,22,23)(H,24,25)
InChIKeyNEDABGVZINXWQG-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.64
Rot. Bonds7

About 1-(4-carboxybutyl)-3-cyclohexylindole-6-carboxylic acid

1-(4-carboxybutyl)-3-cyclohexylindole-6-carboxylic acid (PubChem CID 56590629) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 1-(4-carboxybutyl)-3-cyclohexylindole-6-carboxylic acid.

Molecular Properties

Compound Name1-(4-carboxybutyl)-3-cyclohexylindole-6-carboxylic acid
PubChem CID56590629
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name1-(4-carboxybutyl)-3-cyclohexylindole-6-carboxylic acid
SMILESO=C(O)CCCCn1cc(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C20H25NO4/c22-19(23)8-4-5-11-21-13-17(14-6-2-1-3-7-14)16-10-9-15(20(24)25)12-18(16)21/h9-10,12-14H,1-8,11H2,(H,22,23)(H,24,25)
InChIKeyNEDABGVZINXWQG-UHFFFAOYSA-N
XLogP4.64
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-carboxybutyl)-3-cyclohexylindole-6-carboxylic acid?
The IUPAC name of 1-(4-carboxybutyl)-3-cyclohexylindole-6-carboxylic acid (CID 56590629) is 1-(4-carboxybutyl)-3-cyclohexylindole-6-carboxylic acid.
What is the SMILES notation for 1-(4-carboxybutyl)-3-cyclohexylindole-6-carboxylic acid?
The canonical SMILES for 1-(4-carboxybutyl)-3-cyclohexylindole-6-carboxylic acid is O=C(O)CCCCn1cc(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 1-(4-carboxybutyl)-3-cyclohexylindole-6-carboxylic acid?
The InChIKey is NEDABGVZINXWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c22-19(23)8-4-5-11-21-13-17(14-6-2-1-3-7-14)16-10-9-15(20(24)25)12-18(16)21/h9-10,12-14H,1-8,11H2,(H,22,23)(H,24,25).
What are the key properties of 1-(4-carboxybutyl)-3-cyclohexylindole-6-carboxylic acid?
1-(4-carboxybutyl)-3-cyclohexylindole-6-carboxylic acid has a molecular weight of 343.42 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carboxybutyl)-3-cyclohexylindole-6-carboxylic acid is sourced from PubChem (CID 56590629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).