methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate

C26H30N2O3 — CID 23152693

IUPACmethyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(C)cc3N)n(CC(C)=O)c2c1
InChIInChI=1S/C26H30N2O3/c1-16-9-11-20(22(27)13-16)25-24(18-7-5-4-6-8-18)21-12-10-19(26(30)31-3)14-23(21)28(25)15-17(2)29/h9-14,18H,4-8,15,27H2,1-3H3
InChIKeyVMHYDFZUZPEMBV-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.62
Rot. Bonds5

About methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate

methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate (PubChem CID 23152693) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate
PubChem CID23152693
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Namemethyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(C)cc3N)n(CC(C)=O)c2c1
InChIInChI=1S/C26H30N2O3/c1-16-9-11-20(22(27)13-16)25-24(18-7-5-4-6-8-18)21-12-10-19(26(30)31-3)14-23(21)28(25)15-17(2)29/h9-14,18H,4-8,15,27H2,1-3H3
InChIKeyVMHYDFZUZPEMBV-UHFFFAOYSA-N
XLogP5.62
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate?
The IUPAC name of methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate (CID 23152693) is methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate.
What is the SMILES notation for methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate?
The canonical SMILES for methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(C)cc3N)n(CC(C)=O)c2c1.
What is the InChIKey of methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate?
The InChIKey is VMHYDFZUZPEMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-16-9-11-20(22(27)13-16)25-24(18-7-5-4-6-8-18)21-12-10-19(26(30)31-3)14-23(21)28(25)15-17(2)29/h9-14,18H,4-8,15,27H2,1-3H3.
What are the key properties of methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate?
methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate is sourced from PubChem (CID 23152693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).