ethyl 2-[4-[(5-cyano-1H-indole-2-carbonyl)amino]butanoylamino]acetate

C18H20N4O4 — CID 10618238

IUPACethyl 2-[4-[(5-cyano-1H-indole-2-carbonyl)amino]butanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCCNC(=O)c1cc2cc(C#N)ccc2[nH]1
InChIInChI=1S/C18H20N4O4/c1-2-26-17(24)11-21-16(23)4-3-7-20-18(25)15-9-13-8-12(10-19)5-6-14(13)22-15/h5-6,8-9,22H,2-4,7,11H2,1H3,(H,20,25)(H,21,23)
InChIKeyVQWHDSSTSJSHAQ-UHFFFAOYSA-N
MW356.38 g/mol
LogP1.23
Rot. Bonds8

About ethyl 2-[4-[(5-cyano-1H-indole-2-carbonyl)amino]butanoylamino]acetate

ethyl 2-[4-[(5-cyano-1H-indole-2-carbonyl)amino]butanoylamino]acetate (PubChem CID 10618238) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is ethyl 2-[4-[(5-cyano-1H-indole-2-carbonyl)amino]butanoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(5-cyano-1H-indole-2-carbonyl)amino]butanoylamino]acetate
PubChem CID10618238
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Nameethyl 2-[4-[(5-cyano-1H-indole-2-carbonyl)amino]butanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCCNC(=O)c1cc2cc(C#N)ccc2[nH]1
InChIInChI=1S/C18H20N4O4/c1-2-26-17(24)11-21-16(23)4-3-7-20-18(25)15-9-13-8-12(10-19)5-6-14(13)22-15/h5-6,8-9,22H,2-4,7,11H2,1H3,(H,20,25)(H,21,23)
InChIKeyVQWHDSSTSJSHAQ-UHFFFAOYSA-N
XLogP1.23
TPSA124.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyanophenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15951675
N-(4-carbamoylphenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15951768
N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
CID 143239739
N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 146672918
ethyl 1-(4,6-dimethyl-1H-indole-2-carbonyl)piperidine-4-carboxylate
CID 2813269
(5-methyl-1H-indol-2-yl)-morpholin-4-ylmethanone
CID 4210929
6-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one
CID 702008
(5-methyl-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 4242975
N-(4-cyanophenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15951677
N-(3-carbamoylphenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15951769
4-methyl-N-(3-methylphenyl)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15952054
4-methyl-1-oxo-N-phenyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15952825

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(5-cyano-1H-indole-2-carbonyl)amino]butanoylamino]acetate?
The IUPAC name of ethyl 2-[4-[(5-cyano-1H-indole-2-carbonyl)amino]butanoylamino]acetate (CID 10618238) is ethyl 2-[4-[(5-cyano-1H-indole-2-carbonyl)amino]butanoylamino]acetate.
What is the SMILES notation for ethyl 2-[4-[(5-cyano-1H-indole-2-carbonyl)amino]butanoylamino]acetate?
The canonical SMILES for ethyl 2-[4-[(5-cyano-1H-indole-2-carbonyl)amino]butanoylamino]acetate is CCOC(=O)CNC(=O)CCCNC(=O)c1cc2cc(C#N)ccc2[nH]1.
What is the InChIKey of ethyl 2-[4-[(5-cyano-1H-indole-2-carbonyl)amino]butanoylamino]acetate?
The InChIKey is VQWHDSSTSJSHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-2-26-17(24)11-21-16(23)4-3-7-20-18(25)15-9-13-8-12(10-19)5-6-14(13)22-15/h5-6,8-9,22H,2-4,7,11H2,1H3,(H,20,25)(H,21,23).
What are the key properties of ethyl 2-[4-[(5-cyano-1H-indole-2-carbonyl)amino]butanoylamino]acetate?
ethyl 2-[4-[(5-cyano-1H-indole-2-carbonyl)amino]butanoylamino]acetate has a molecular weight of 356.38 g/mol, XLogP of 1.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(5-cyano-1H-indole-2-carbonyl)amino]butanoylamino]acetate is sourced from PubChem (CID 10618238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).