[2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate

C25H28N2O4 — CID 7627445

IUPAC[2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
SMILESO=C(CCCc1c[nH]c2ccccc12)OCC(=O)N(Cc1ccco1)C1=CCCCC1
InChIInChI=1S/C25H28N2O4/c28-24(27(17-21-11-7-15-30-21)20-9-2-1-3-10-20)18-31-25(29)14-6-8-19-16-26-23-13-5-4-12-22(19)23/h4-5,7,9,11-13,15-16,26H,1-3,6,8,10,14,17-18H2
InChIKeyTZHOBEJLUBMVKO-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.11
Rot. Bonds9

About [2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate

[2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate (PubChem CID 7627445) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Name[2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
PubChem CID7627445
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name[2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
SMILESO=C(CCCc1c[nH]c2ccccc12)OCC(=O)N(Cc1ccco1)C1=CCCCC1
InChIInChI=1S/C25H28N2O4/c28-24(27(17-21-11-7-15-30-21)20-9-2-1-3-10-20)18-31-25(29)14-6-8-19-16-26-23-13-5-4-12-22(19)23/h4-5,7,9,11-13,15-16,26H,1-3,6,8,10,14,17-18H2
InChIKeyTZHOBEJLUBMVKO-UHFFFAOYSA-N
XLogP5.11
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7874481
[2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7488731
[2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7488794
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7659253
ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7659250
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 9016493
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2423316
ethyl 10-(1H-indol-3-yl)-7-oxodecanoate
CID 58248748
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2495066
N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-(2-methylphenyl)sulfanylacetamide
CID 60561758
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate
CID 7958610

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
The IUPAC name of [2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate (CID 7627445) is [2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate.
What is the SMILES notation for [2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
The canonical SMILES for [2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate is O=C(CCCc1c[nH]c2ccccc12)OCC(=O)N(Cc1ccco1)C1=CCCCC1.
What is the InChIKey of [2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
The InChIKey is TZHOBEJLUBMVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c28-24(27(17-21-11-7-15-30-21)20-9-2-1-3-10-20)18-31-25(29)14-6-8-19-16-26-23-13-5-4-12-22(19)23/h4-5,7,9,11-13,15-16,26H,1-3,6,8,10,14,17-18H2.
What are the key properties of [2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
[2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate has a molecular weight of 420.51 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexen-1-yl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 7627445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).