methyl 6-[[5-(diethylcarbamoyloxy)-1-[(2-fluoro-5-methylphenyl)methyl]indol-4-yl]amino]-6-oxohexanoate

C28H34FN3O5 — CID 57407266

IUPACmethyl 6-[[5-(diethylcarbamoyloxy)-1-[(2-fluoro-5-methylphenyl)methyl]indol-4-yl]amino]-6-oxohexanoate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(C)ccc2F)c1NC(=O)CCCCC(=O)OC
InChIInChI=1S/C28H34FN3O5/c1-5-31(6-2)28(35)37-24-14-13-23-21(27(24)30-25(33)9-7-8-10-26(34)36-4)15-16-32(23)18-20-17-19(3)11-12-22(20)29/h11-17H,5-10,18H2,1-4H3,(H,30,33)
InChIKeyUJTAXWIVRAKQRZ-UHFFFAOYSA-N
MW511.59 g/mol
LogP5.65
Rot. Bonds11

About methyl 6-[[5-(diethylcarbamoyloxy)-1-[(2-fluoro-5-methylphenyl)methyl]indol-4-yl]amino]-6-oxohexanoate

methyl 6-[[5-(diethylcarbamoyloxy)-1-[(2-fluoro-5-methylphenyl)methyl]indol-4-yl]amino]-6-oxohexanoate (PubChem CID 57407266) has the molecular formula C28H34FN3O5 and a molecular weight of 511.59 g/mol. Its IUPAC name is methyl 6-[[5-(diethylcarbamoyloxy)-1-[(2-fluoro-5-methylphenyl)methyl]indol-4-yl]amino]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[[5-(diethylcarbamoyloxy)-1-[(2-fluoro-5-methylphenyl)methyl]indol-4-yl]amino]-6-oxohexanoate
PubChem CID57407266
Molecular FormulaC28H34FN3O5
Molecular Weight511.59 g/mol
Exact Mass511.25
IUPAC Namemethyl 6-[[5-(diethylcarbamoyloxy)-1-[(2-fluoro-5-methylphenyl)methyl]indol-4-yl]amino]-6-oxohexanoate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(C)ccc2F)c1NC(=O)CCCCC(=O)OC
InChIInChI=1S/C28H34FN3O5/c1-5-31(6-2)28(35)37-24-14-13-23-21(27(24)30-25(33)9-7-8-10-26(34)36-4)15-16-32(23)18-20-17-19(3)11-12-22(20)29/h11-17H,5-10,18H2,1-4H3,(H,30,33)
InChIKeyUJTAXWIVRAKQRZ-UHFFFAOYSA-N
XLogP5.65
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-[[5-(diethylcarbamoyloxy)-1-[(2-fluoro-5-methylphenyl)methyl]indol-4-yl]amino]-6-oxohexanoate?
The IUPAC name of methyl 6-[[5-(diethylcarbamoyloxy)-1-[(2-fluoro-5-methylphenyl)methyl]indol-4-yl]amino]-6-oxohexanoate (CID 57407266) is methyl 6-[[5-(diethylcarbamoyloxy)-1-[(2-fluoro-5-methylphenyl)methyl]indol-4-yl]amino]-6-oxohexanoate.
What is the SMILES notation for methyl 6-[[5-(diethylcarbamoyloxy)-1-[(2-fluoro-5-methylphenyl)methyl]indol-4-yl]amino]-6-oxohexanoate?
The canonical SMILES for methyl 6-[[5-(diethylcarbamoyloxy)-1-[(2-fluoro-5-methylphenyl)methyl]indol-4-yl]amino]-6-oxohexanoate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(C)ccc2F)c1NC(=O)CCCCC(=O)OC.
What is the InChIKey of methyl 6-[[5-(diethylcarbamoyloxy)-1-[(2-fluoro-5-methylphenyl)methyl]indol-4-yl]amino]-6-oxohexanoate?
The InChIKey is UJTAXWIVRAKQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O5/c1-5-31(6-2)28(35)37-24-14-13-23-21(27(24)30-25(33)9-7-8-10-26(34)36-4)15-16-32(23)18-20-17-19(3)11-12-22(20)29/h11-17H,5-10,18H2,1-4H3,(H,30,33).
What are the key properties of methyl 6-[[5-(diethylcarbamoyloxy)-1-[(2-fluoro-5-methylphenyl)methyl]indol-4-yl]amino]-6-oxohexanoate?
methyl 6-[[5-(diethylcarbamoyloxy)-1-[(2-fluoro-5-methylphenyl)methyl]indol-4-yl]amino]-6-oxohexanoate has a molecular weight of 511.59 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[5-(diethylcarbamoyloxy)-1-[(2-fluoro-5-methylphenyl)methyl]indol-4-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 57407266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).