ethyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate chloride

C21H30ClN3O4 — CID 44657253

IUPACethyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate chloride
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C[NH+]1CCCC(C)(C)C1.[Cl-]
InChIInChI=1S/C21H29N3O4.ClH/c1-5-28-20(26)19-18(15-11-14(27-4)7-8-16(15)22-19)23-17(25)12-24-10-6-9-21(2,3)13-24;/h7-8,11,22H,5-6,9-10,12-13H2,1-4H3,(H,23,25);1H
InChIKeyOUKGKNPDUSAXSG-UHFFFAOYSA-N
MW423.94 g/mol
LogP-1.00
Rot. Bonds6

About ethyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate chloride

ethyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate chloride (PubChem CID 44657253) has the molecular formula C21H30ClN3O4 and a molecular weight of 423.94 g/mol. Its IUPAC name is ethyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate chloride.

Molecular Properties

Compound Nameethyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate chloride
PubChem CID44657253
Molecular FormulaC21H30ClN3O4
Molecular Weight423.94 g/mol
Exact Mass423.19
IUPAC Nameethyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate chloride
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C[NH+]1CCCC(C)(C)C1.[Cl-]
InChIInChI=1S/C21H29N3O4.ClH/c1-5-28-20(26)19-18(15-11-14(27-4)7-8-16(15)22-19)23-17(25)12-24-10-6-9-21(2,3)13-24;/h7-8,11,22H,5-6,9-10,12-13H2,1-4H3,(H,23,25);1H
InChIKeyOUKGKNPDUSAXSG-UHFFFAOYSA-N
XLogP-1.00
TPSA84.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate chloride 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

methyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 6956860
ethyl 5-methoxy-3-[[2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 6985611
ethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate
CID 6944323
ethyl 3-(ethoxycarbonylamino)-5-methoxy-1H-indole-2-carboxylate
CID 6615701
[2-[(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)amino]-2-oxoethyl]-diethylazanium
CID 6944330
ethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate
CID 6944328
ethyl 3-[[2-[2,2-dimethoxyethyl(methyl)amino]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 4207566
ethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate
CID 3784517
ethyl 3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3790297
ethyl 3-[(2-hydroxy-2,2-diphenylacetyl)amino]-5-methoxy-1H-indole-2-carboxylate
CID 3731101
ethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate
CID 3799403
ethyl 3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3343079

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate chloride?
The IUPAC name of ethyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate chloride (CID 44657253) is ethyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate chloride.
What is the SMILES notation for ethyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate chloride?
The canonical SMILES for ethyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate chloride is CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C[NH+]1CCCC(C)(C)C1.[Cl-].
What is the InChIKey of ethyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate chloride?
The InChIKey is OUKGKNPDUSAXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4.ClH/c1-5-28-20(26)19-18(15-11-14(27-4)7-8-16(15)22-19)23-17(25)12-24-10-6-9-21(2,3)13-24;/h7-8,11,22H,5-6,9-10,12-13H2,1-4H3,(H,23,25);1H.
What are the key properties of ethyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate chloride?
ethyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate chloride has a molecular weight of 423.94 g/mol, XLogP of -1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate chloride is sourced from PubChem (CID 44657253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).