1-methoxycarbonyl-4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1-carboxylic acid

C24H25NO4 — CID 13409297

IUPAC1-methoxycarbonyl-4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)CCC(c2c(-c3ccccc3)n(C)c3ccccc23)CC1
InChIInChI=1S/C24H25NO4/c1-25-19-11-7-6-10-18(19)20(21(25)17-8-4-3-5-9-17)16-12-14-24(15-13-16,22(26)27)23(28)29-2/h3-11,16H,12-15H2,1-2H3,(H,26,27)
InChIKeyKDFKCSRTMIWOSL-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.75
Rot. Bonds4

About 1-methoxycarbonyl-4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1-carboxylic acid

1-methoxycarbonyl-4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1-carboxylic acid (PubChem CID 13409297) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-methoxycarbonyl-4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methoxycarbonyl-4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1-carboxylic acid
PubChem CID13409297
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name1-methoxycarbonyl-4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)CCC(c2c(-c3ccccc3)n(C)c3ccccc23)CC1
InChIInChI=1S/C24H25NO4/c1-25-19-11-7-6-10-18(19)20(21(25)17-8-4-3-5-9-17)16-12-14-24(15-13-16,22(26)27)23(28)29-2/h3-11,16H,12-15H2,1-2H3,(H,26,27)
InChIKeyKDFKCSRTMIWOSL-UHFFFAOYSA-N
XLogP4.75
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxycarbonyl-4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-methoxycarbonyl-4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1-carboxylic acid (CID 13409297) is 1-methoxycarbonyl-4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methoxycarbonyl-4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methoxycarbonyl-4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1-carboxylic acid is COC(=O)C1(C(=O)O)CCC(c2c(-c3ccccc3)n(C)c3ccccc23)CC1.
What is the InChIKey of 1-methoxycarbonyl-4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1-carboxylic acid?
The InChIKey is KDFKCSRTMIWOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-25-19-11-7-6-10-18(19)20(21(25)17-8-4-3-5-9-17)16-12-14-24(15-13-16,22(26)27)23(28)29-2/h3-11,16H,12-15H2,1-2H3,(H,26,27).
What are the key properties of 1-methoxycarbonyl-4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1-carboxylic acid?
1-methoxycarbonyl-4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1-carboxylic acid has a molecular weight of 391.47 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonyl-4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 13409297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).