methyl 2-(2-aminophenyl)-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate

C28H34N2O4 — CID 69205445

IUPACmethyl 2-(2-aminophenyl)-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3N)n(CC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C28H34N2O4/c1-28(2,3)34-24(31)17-30-23-16-19(27(32)33-4)14-15-21(23)25(18-10-6-5-7-11-18)26(30)20-12-8-9-13-22(20)29/h8-9,12-16,18H,5-7,10-11,17,29H2,1-4H3
InChIKeyMWHUWVABJPIVGP-UHFFFAOYSA-N
MW462.59 g/mol
LogP6.07
Rot. Bonds5

About methyl 2-(2-aminophenyl)-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate

methyl 2-(2-aminophenyl)-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate (PubChem CID 69205445) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is methyl 2-(2-aminophenyl)-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-aminophenyl)-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate
PubChem CID69205445
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Namemethyl 2-(2-aminophenyl)-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3N)n(CC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C28H34N2O4/c1-28(2,3)34-24(31)17-30-23-16-19(27(32)33-4)14-15-21(23)25(18-10-6-5-7-11-18)26(30)20-12-8-9-13-22(20)29/h8-9,12-16,18H,5-7,10-11,17,29H2,1-4H3
InChIKeyMWHUWVABJPIVGP-UHFFFAOYSA-N
XLogP6.07
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-aminophenyl)-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate?
The IUPAC name of methyl 2-(2-aminophenyl)-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate (CID 69205445) is methyl 2-(2-aminophenyl)-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate.
What is the SMILES notation for methyl 2-(2-aminophenyl)-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate?
The canonical SMILES for methyl 2-(2-aminophenyl)-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3N)n(CC(=O)OC(C)(C)C)c2c1.
What is the InChIKey of methyl 2-(2-aminophenyl)-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate?
The InChIKey is MWHUWVABJPIVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-28(2,3)34-24(31)17-30-23-16-19(27(32)33-4)14-15-21(23)25(18-10-6-5-7-11-18)26(30)20-12-8-9-13-22(20)29/h8-9,12-16,18H,5-7,10-11,17,29H2,1-4H3.
What are the key properties of methyl 2-(2-aminophenyl)-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate?
methyl 2-(2-aminophenyl)-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate has a molecular weight of 462.59 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-aminophenyl)-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate is sourced from PubChem (CID 69205445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).