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

C21H26N3O2S+ — CID 6988265

IUPACethyl 4-[(S)-(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+]([C@H](c2cccs2)c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C21H25N3O2S/c1-3-26-21(25)24-12-10-23(11-13-24)20(18-9-6-14-27-18)19-15(2)22-17-8-5-4-7-16(17)19/h4-9,14,20,22H,3,10-13H2,1-2H3/p+1/t20-/m1/s1
InChIKeyRNUAYIUMCVOJLD-HXUWFJFHSA-O
MW384.53 g/mol
LogP2.98
Rot. Bonds4

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

ethyl 4-[(S)-(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-carboxylate (PubChem CID 6988265) has the molecular formula C21H26N3O2S+ and a molecular weight of 384.53 g/mol. Its IUPAC name is ethyl 4-[(S)-(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(S)-(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-carboxylate
PubChem CID6988265
Molecular FormulaC21H26N3O2S+
Molecular Weight384.53 g/mol
Exact Mass384.17
IUPAC Nameethyl 4-[(S)-(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+]([C@H](c2cccs2)c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C21H25N3O2S/c1-3-26-21(25)24-12-10-23(11-13-24)20(18-9-6-14-27-18)19-15(2)22-17-8-5-4-7-16(17)19/h4-9,14,20,22H,3,10-13H2,1-2H3/p+1/t20-/m1/s1
InChIKeyRNUAYIUMCVOJLD-HXUWFJFHSA-O
XLogP2.98
TPSA49.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

ethyl 4-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 8931936
2-methyl-3-[(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]-1H-indole
CID 5013748
ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate
CID 31899581
ethyl 2-(2-methyl-1H-indol-3-yl)-2-morpholin-4-ylacetate
CID 71490363
ethyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110809009
ethyl 4-(2-amino-2-thiophen-2-ylacetyl)piperazine-1-carboxylate
CID 115286815
ethyl 1-[(R)-(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]piperidin-1-ium-4-carboxylate
CID 6988624
4-[(S)-(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]morpholine
CID 696739
ethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]piperidin-1-ium-4-carboxylate
CID 5190269
2-methyl-3-[(S)-(4-phenylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole
CID 1251311
ethyl 4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 6622349
2-(2-methyl-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 42650021

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(S)-(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[(S)-(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-carboxylate (CID 6988265) is ethyl 4-[(S)-(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[(S)-(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[(S)-(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+]([C@H](c2cccs2)c2c(C)[nH]c3ccccc23)CC1.
What is the InChIKey of ethyl 4-[(S)-(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-carboxylate?
The InChIKey is RNUAYIUMCVOJLD-HXUWFJFHSA-O. The full InChI is InChI=1S/C21H25N3O2S/c1-3-26-21(25)24-12-10-23(11-13-24)20(18-9-6-14-27-18)19-15(2)22-17-8-5-4-7-16(17)19/h4-9,14,20,22H,3,10-13H2,1-2H3/p+1/t20-/m1/s1.
What are the key properties of ethyl 4-[(S)-(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[(S)-(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-carboxylate has a molecular weight of 384.53 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(S)-(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 6988265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).