ethyl 4-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate

C19H26N3O3+ — CID 8931936

IUPACethyl 4-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+]([C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C19H25N3O3/c1-4-25-19(24)22-11-9-21(10-12-22)14(3)18(23)17-13(2)20-16-8-6-5-7-15(16)17/h5-8,14,20H,4,9-12H2,1-3H3/p+1/t14-/m0/s1
InChIKeyFPAHQQFXCYZDIA-AWEZNQCLSA-O
MW344.44 g/mol
LogP1.40
Rot. Bonds4

About ethyl 4-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate

ethyl 4-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate (PubChem CID 8931936) has the molecular formula C19H26N3O3+ and a molecular weight of 344.44 g/mol. Its IUPAC name is ethyl 4-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
PubChem CID8931936
Molecular FormulaC19H26N3O3+
Molecular Weight344.44 g/mol
Exact Mass344.20
IUPAC Nameethyl 4-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+]([C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C19H25N3O3/c1-4-25-19(24)22-11-9-21(10-12-22)14(3)18(23)17-13(2)20-16-8-6-5-7-15(16)17/h5-8,14,20H,4,9-12H2,1-3H3/p+1/t14-/m0/s1
InChIKeyFPAHQQFXCYZDIA-AWEZNQCLSA-O
XLogP1.40
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 8591530
ethyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110809009
ethyl 4-[(S)-(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-carboxylate
CID 6988265
2-methylpropyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 60619016
(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 8899178
ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate
CID 31899581
2-ethyl-3-methyl-1-(2-methyl-1H-indol-3-yl)butan-1-one
CID 82254393
2-methyl-1-(2-methyl-1H-indol-3-yl)pentan-1-one
CID 43161219
ethyl 4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 6622349
(2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 2405282
(2S)-1-(2-methyl-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)propan-1-one
CID 8896360
[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methyl-1H-indol-3-yl)methanone
CID 95350137

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate (CID 8931936) is ethyl 4-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+]([C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)CC1.
What is the InChIKey of ethyl 4-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate?
The InChIKey is FPAHQQFXCYZDIA-AWEZNQCLSA-O. The full InChI is InChI=1S/C19H25N3O3/c1-4-25-19(24)22-11-9-21(10-12-22)14(3)18(23)17-13(2)20-16-8-6-5-7-15(16)17/h5-8,14,20H,4,9-12H2,1-3H3/p+1/t14-/m0/s1.
What are the key properties of ethyl 4-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate?
ethyl 4-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 8931936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).