methyl 1-[2-[2-(cyclohexylmethylamino)ethylamino]-2-oxoethyl]-6-(4-methylphenyl)indole-2-carboxylate

C28H35N3O3 — CID 68709841

IUPACmethyl 1-[2-[2-(cyclohexylmethylamino)ethylamino]-2-oxoethyl]-6-(4-methylphenyl)indole-2-carboxylate
SMILESCOC(=O)c1cc2ccc(-c3ccc(C)cc3)cc2n1CC(=O)NCCNCC1CCCCC1
InChIInChI=1S/C28H35N3O3/c1-20-8-10-22(11-9-20)23-12-13-24-17-26(28(33)34-2)31(25(24)16-23)19-27(32)30-15-14-29-18-21-6-4-3-5-7-21/h8-13,16-17,21,29H,3-7,14-15,18-19H2,1-2H3,(H,30,32)
InChIKeyMTGJQFVIIPOXKF-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.69
Rot. Bonds9

About methyl 1-[2-[2-(cyclohexylmethylamino)ethylamino]-2-oxoethyl]-6-(4-methylphenyl)indole-2-carboxylate

methyl 1-[2-[2-(cyclohexylmethylamino)ethylamino]-2-oxoethyl]-6-(4-methylphenyl)indole-2-carboxylate (PubChem CID 68709841) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is methyl 1-[2-[2-(cyclohexylmethylamino)ethylamino]-2-oxoethyl]-6-(4-methylphenyl)indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[2-(cyclohexylmethylamino)ethylamino]-2-oxoethyl]-6-(4-methylphenyl)indole-2-carboxylate
PubChem CID68709841
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Namemethyl 1-[2-[2-(cyclohexylmethylamino)ethylamino]-2-oxoethyl]-6-(4-methylphenyl)indole-2-carboxylate
SMILESCOC(=O)c1cc2ccc(-c3ccc(C)cc3)cc2n1CC(=O)NCCNCC1CCCCC1
InChIInChI=1S/C28H35N3O3/c1-20-8-10-22(11-9-20)23-12-13-24-17-26(28(33)34-2)31(25(24)16-23)19-27(32)30-15-14-29-18-21-6-4-3-5-7-21/h8-13,16-17,21,29H,3-7,14-15,18-19H2,1-2H3,(H,30,32)
InChIKeyMTGJQFVIIPOXKF-UHFFFAOYSA-N
XLogP4.69
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 methyl 1-[2-[2-(cyclohexylmethylamino)ethylamino]-2-oxoethyl]-6-(4-methylphenyl)indole-2-carboxylate?
The IUPAC name of methyl 1-[2-[2-(cyclohexylmethylamino)ethylamino]-2-oxoethyl]-6-(4-methylphenyl)indole-2-carboxylate (CID 68709841) is methyl 1-[2-[2-(cyclohexylmethylamino)ethylamino]-2-oxoethyl]-6-(4-methylphenyl)indole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[2-(cyclohexylmethylamino)ethylamino]-2-oxoethyl]-6-(4-methylphenyl)indole-2-carboxylate?
The canonical SMILES for methyl 1-[2-[2-(cyclohexylmethylamino)ethylamino]-2-oxoethyl]-6-(4-methylphenyl)indole-2-carboxylate is COC(=O)c1cc2ccc(-c3ccc(C)cc3)cc2n1CC(=O)NCCNCC1CCCCC1.
What is the InChIKey of methyl 1-[2-[2-(cyclohexylmethylamino)ethylamino]-2-oxoethyl]-6-(4-methylphenyl)indole-2-carboxylate?
The InChIKey is MTGJQFVIIPOXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-20-8-10-22(11-9-20)23-12-13-24-17-26(28(33)34-2)31(25(24)16-23)19-27(32)30-15-14-29-18-21-6-4-3-5-7-21/h8-13,16-17,21,29H,3-7,14-15,18-19H2,1-2H3,(H,30,32).
What are the key properties of methyl 1-[2-[2-(cyclohexylmethylamino)ethylamino]-2-oxoethyl]-6-(4-methylphenyl)indole-2-carboxylate?
methyl 1-[2-[2-(cyclohexylmethylamino)ethylamino]-2-oxoethyl]-6-(4-methylphenyl)indole-2-carboxylate has a molecular weight of 461.61 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[2-(cyclohexylmethylamino)ethylamino]-2-oxoethyl]-6-(4-methylphenyl)indole-2-carboxylate is sourced from PubChem (CID 68709841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).