ethyl 5-[(5-cyano-1H-indole-2-carbonyl)amino]pentanoate

C17H19N3O3 — CID 10805139

IUPACethyl 5-[(5-cyano-1H-indole-2-carbonyl)amino]pentanoate
SMILESCCOC(=O)CCCCNC(=O)c1cc2cc(C#N)ccc2[nH]1
InChIInChI=1S/C17H19N3O3/c1-2-23-16(21)5-3-4-8-19-17(22)15-10-13-9-12(11-18)6-7-14(13)20-15/h6-7,9-10,20H,2-5,8H2,1H3,(H,19,22)
InChIKeyNKPWQNMHNFWNBV-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.50
Rot. Bonds7

About ethyl 5-[(5-cyano-1H-indole-2-carbonyl)amino]pentanoate

ethyl 5-[(5-cyano-1H-indole-2-carbonyl)amino]pentanoate (PubChem CID 10805139) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is ethyl 5-[(5-cyano-1H-indole-2-carbonyl)amino]pentanoate.

Molecular Properties

Compound Nameethyl 5-[(5-cyano-1H-indole-2-carbonyl)amino]pentanoate
PubChem CID10805139
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Nameethyl 5-[(5-cyano-1H-indole-2-carbonyl)amino]pentanoate
SMILESCCOC(=O)CCCCNC(=O)c1cc2cc(C#N)ccc2[nH]1
InChIInChI=1S/C17H19N3O3/c1-2-23-16(21)5-3-4-8-19-17(22)15-10-13-9-12(11-18)6-7-14(13)20-15/h6-7,9-10,20H,2-5,8H2,1H3,(H,19,22)
InChIKeyNKPWQNMHNFWNBV-UHFFFAOYSA-N
XLogP2.50
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[(5-cyano-1H-indole-2-carbonyl)amino]butanoylamino]acetate
CID 10618238
ethyl 4-[(5-fluoro-1H-indole-2-carbonyl)amino]butanoate
CID 37254903
ethyl 5-[[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]pentanoate
CID 10574660
methyl 6-(1H-indole-2-carbonylamino)hexanoate
CID 43407298
methyl 4-[(5-chloro-1H-indole-2-carbonyl)amino]butanoate
CID 134034219
ethyl 5-(4-cyanophenyl)-1H-indole-2-carboxylate
CID 68700480
5-cyano-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
CID 10367438
ethyl 4-(2-amino-4-cyanoanilino)butanoate
CID 64577491
ethyl 4-[4-(1H-indole-2-carbonylamino)butanoyl]piperazine-1-carboxylate
CID 42568817
ethyl 6-[(4-hydroxybenzoyl)amino]hexanoate
CID 23657410
N-[3-(dimethylamino)propyl]-5-methyl-1H-indole-2-carboxamide
CID 113207116
ethyl 3-[4-[[(5-carbamothioyl-1H-indole-2-carbonyl)amino]methyl]phenyl]propanoate
CID 10811487

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-cyano-1H-indole-2-carbonyl)amino]pentanoate?
The IUPAC name of ethyl 5-[(5-cyano-1H-indole-2-carbonyl)amino]pentanoate (CID 10805139) is ethyl 5-[(5-cyano-1H-indole-2-carbonyl)amino]pentanoate.
What is the SMILES notation for ethyl 5-[(5-cyano-1H-indole-2-carbonyl)amino]pentanoate?
The canonical SMILES for ethyl 5-[(5-cyano-1H-indole-2-carbonyl)amino]pentanoate is CCOC(=O)CCCCNC(=O)c1cc2cc(C#N)ccc2[nH]1.
What is the InChIKey of ethyl 5-[(5-cyano-1H-indole-2-carbonyl)amino]pentanoate?
The InChIKey is NKPWQNMHNFWNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-2-23-16(21)5-3-4-8-19-17(22)15-10-13-9-12(11-18)6-7-14(13)20-15/h6-7,9-10,20H,2-5,8H2,1H3,(H,19,22).
What are the key properties of ethyl 5-[(5-cyano-1H-indole-2-carbonyl)amino]pentanoate?
ethyl 5-[(5-cyano-1H-indole-2-carbonyl)amino]pentanoate has a molecular weight of 313.36 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-cyano-1H-indole-2-carbonyl)amino]pentanoate is sourced from PubChem (CID 10805139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).