[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate

C23H30N2O3 — CID 7958610

IUPAC[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate
SMILESC[C@H](OC(=O)CCCc1c[nH]c2ccccc12)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C23H30N2O3/c1-17(23(27)24-15-14-18-8-3-2-4-9-18)28-22(26)13-7-10-19-16-25-21-12-6-5-11-20(19)21/h5-6,8,11-12,16-17,25H,2-4,7,9-10,13-15H2,1H3,(H,24,27)/t17-/m0/s1
InChIKeyUNWVOZHXNIGAAI-KRWDZBQOSA-N
MW382.50 g/mol
LogP4.43
Rot. Bonds9

About [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate

[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate (PubChem CID 7958610) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Name[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate
PubChem CID7958610
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate
SMILESC[C@H](OC(=O)CCCc1c[nH]c2ccccc12)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C23H30N2O3/c1-17(23(27)24-15-14-18-8-3-2-4-9-18)28-22(26)13-7-10-19-16-25-21-12-6-5-11-20(19)21/h5-6,8,11-12,16-17,25H,2-4,7,9-10,13-15H2,1H3,(H,24,27)/t17-/m0/s1
InChIKeyUNWVOZHXNIGAAI-KRWDZBQOSA-N
XLogP4.43
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate with MolForge

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Related Compounds

[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate
CID 7659203
[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate
CID 29436588
[1-(4-methylanilino)-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate
CID 18271241
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7960087
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789738
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate
CID 55418939
2-(cyclohexen-1-yl)-N-(1H-indol-3-ylmethyl)ethanamine
CID 60664517
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477025
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7624090
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995147
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7211569
N-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]-2-(1H-indol-3-yl)acetamide
CID 113053059

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate?
The IUPAC name of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate (CID 7958610) is [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate.
What is the SMILES notation for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate?
The canonical SMILES for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate is C[C@H](OC(=O)CCCc1c[nH]c2ccccc12)C(=O)NCCC1=CCCCC1.
What is the InChIKey of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate?
The InChIKey is UNWVOZHXNIGAAI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-17(23(27)24-15-14-18-8-3-2-4-9-18)28-22(26)13-7-10-19-16-25-21-12-6-5-11-20(19)21/h5-6,8,11-12,16-17,25H,2-4,7,9-10,13-15H2,1H3,(H,24,27)/t17-/m0/s1.
What are the key properties of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate?
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate has a molecular weight of 382.50 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 7958610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).