ethyl 2-[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]ethyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate

C24H31N5O2S — CID 141414299

IUPACethyl 2-[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]ethyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(C)CCN(C)CCCCc2c[nH]c3ccc(C#N)cc23)nc1C
InChIInChI=1S/C24H31N5O2S/c1-5-31-23(30)22-17(2)27-24(32-22)29(4)13-12-28(3)11-7-6-8-19-16-26-21-10-9-18(15-25)14-20(19)21/h9-10,14,16,26H,5-8,11-13H2,1-4H3
InChIKeyDOUDVONJVUNMPY-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.37
Rot. Bonds11

About ethyl 2-[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]ethyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]ethyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 141414299) has the molecular formula C24H31N5O2S and a molecular weight of 453.61 g/mol. Its IUPAC name is ethyl 2-[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]ethyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]ethyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID141414299
Molecular FormulaC24H31N5O2S
Molecular Weight453.61 g/mol
Exact Mass453.22
IUPAC Nameethyl 2-[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]ethyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(C)CCN(C)CCCCc2c[nH]c3ccc(C#N)cc23)nc1C
InChIInChI=1S/C24H31N5O2S/c1-5-31-23(30)22-17(2)27-24(32-22)29(4)13-12-28(3)11-7-6-8-19-16-26-21-10-9-18(15-25)14-20(19)21/h9-10,14,16,26H,5-8,11-13H2,1-4H3
InChIKeyDOUDVONJVUNMPY-UHFFFAOYSA-N
XLogP4.37
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]ethyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 90646796
3-[4-[2-[(3-chloro-2-pyridinyl)-methylamino]ethyl-methylamino]butyl]-1H-indole-5-carbonitrile
CID 141414332
ethyl 5-[[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]acetyl]amino]-1-benzofuran-2-carboxylate;ethyl 5-[[(2S)-2-[3-(5-cyano-1H-indol-3-yl)propylamino]propanoyl]amino]-1-benzofuran-2-carboxylate
CID 159539072
ethane;methane;3-pentyl-1H-indole-5-carbonitrile
CID 142891343
2-[4-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]phenoxy]-4-methyl-1,3-thiazole-5-carboxamide
CID 118505309
3-[4-[ethyl(pyridin-3-yl)amino]butyl]-1H-indole-5-carbonitrile
CID 10313828
3-(5-oxopentyl)-1H-indole-5-carbonitrile
CID 90054583
ethyl 4-acetyl-5-[(5-cyano-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 22902257
5-[4-(5-cyano-1H-indol-3-yl)butyl]cyclopenta[b]pyran-6-carboxamide
CID 57183288
ethyl 2-(3-chloro-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 68753282
ethyl 2-[(3-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 18287382
ethyl 3-amino-5-cyano-1-benzothiophene-2-carboxylate
CID 10848005

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]ethyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]ethyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 141414299) is ethyl 2-[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]ethyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]ethyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]ethyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(C)CCN(C)CCCCc2c[nH]c3ccc(C#N)cc23)nc1C.
What is the InChIKey of ethyl 2-[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]ethyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is DOUDVONJVUNMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2S/c1-5-31-23(30)22-17(2)27-24(32-22)29(4)13-12-28(3)11-7-6-8-19-16-26-21-10-9-18(15-25)14-20(19)21/h9-10,14,16,26H,5-8,11-13H2,1-4H3.
What are the key properties of ethyl 2-[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]ethyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]ethyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 453.61 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]ethyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 141414299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).