ethyl 2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate

C30H40FN5O4 — CID 67407566

IUPACethyl 2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate
SMILESCCOC(=O)CN1CC(c2c[nH]c3cc(F)ccc23)C2C1=CCN2C(=O)C(NC(=O)C(C)NC)C1CCCCC1
InChIInChI=1S/C30H40FN5O4/c1-4-40-26(37)17-35-16-23(22-15-33-24-14-20(31)10-11-21(22)24)28-25(35)12-13-36(28)30(39)27(19-8-6-5-7-9-19)34-29(38)18(2)32-3/h10-12,14-15,18-19,23,27-28,32-33H,4-9,13,16-17H2,1-3H3,(H,34,38)
InChIKeyXLOIMQJDXBFISK-UHFFFAOYSA-N
MW553.68 g/mol
LogP3.04
Rot. Bonds9

About ethyl 2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate

ethyl 2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate (PubChem CID 67407566) has the molecular formula C30H40FN5O4 and a molecular weight of 553.68 g/mol. Its IUPAC name is ethyl 2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate
PubChem CID67407566
Molecular FormulaC30H40FN5O4
Molecular Weight553.68 g/mol
Exact Mass553.31
IUPAC Nameethyl 2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate
SMILESCCOC(=O)CN1CC(c2c[nH]c3cc(F)ccc23)C2C1=CCN2C(=O)C(NC(=O)C(C)NC)C1CCCCC1
InChIInChI=1S/C30H40FN5O4/c1-4-40-26(37)17-35-16-23(22-15-33-24-14-20(31)10-11-21(22)24)28-25(35)12-13-36(28)30(39)27(19-8-6-5-7-9-19)34-29(38)18(2)32-3/h10-12,14-15,18-19,23,27-28,32-33H,4-9,13,16-17H2,1-3H3,(H,34,38)
InChIKeyXLOIMQJDXBFISK-UHFFFAOYSA-N
XLogP3.04
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate (CID 67407566) is ethyl 2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate is CCOC(=O)CN1CC(c2c[nH]c3cc(F)ccc23)C2C1=CCN2C(=O)C(NC(=O)C(C)NC)C1CCCCC1.
What is the InChIKey of ethyl 2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate?
The InChIKey is XLOIMQJDXBFISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN5O4/c1-4-40-26(37)17-35-16-23(22-15-33-24-14-20(31)10-11-21(22)24)28-25(35)12-13-36(28)30(39)27(19-8-6-5-7-9-19)34-29(38)18(2)32-3/h10-12,14-15,18-19,23,27-28,32-33H,4-9,13,16-17H2,1-3H3,(H,34,38).
What are the key properties of ethyl 2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate?
ethyl 2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate has a molecular weight of 553.68 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate is sourced from PubChem (CID 67407566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).