ethyl 4-[(5-amino-1H-indole-3-carbonyl)amino]butanoate

C15H19N3O3 — CID 64581541

IUPACethyl 4-[(5-amino-1H-indole-3-carbonyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1c[nH]c2ccc(N)cc12
InChIInChI=1S/C15H19N3O3/c1-2-21-14(19)4-3-7-17-15(20)12-9-18-13-6-5-10(16)8-11(12)13/h5-6,8-9,18H,2-4,7,16H2,1H3,(H,17,20)
InChIKeyBMXAXRQMXAYWTC-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.82
Rot. Bonds6

About ethyl 4-[(5-amino-1H-indole-3-carbonyl)amino]butanoate

ethyl 4-[(5-amino-1H-indole-3-carbonyl)amino]butanoate (PubChem CID 64581541) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is ethyl 4-[(5-amino-1H-indole-3-carbonyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5-amino-1H-indole-3-carbonyl)amino]butanoate
PubChem CID64581541
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Nameethyl 4-[(5-amino-1H-indole-3-carbonyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1c[nH]c2ccc(N)cc12
InChIInChI=1S/C15H19N3O3/c1-2-21-14(19)4-3-7-17-15(20)12-9-18-13-6-5-10(16)8-11(12)13/h5-6,8-9,18H,2-4,7,16H2,1H3,(H,17,20)
InChIKeyBMXAXRQMXAYWTC-UHFFFAOYSA-N
XLogP1.82
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-(5-hydroxypentyl)-1H-indole-3-carboxamide
CID 107316240
5-amino-N-pent-4-enyl-1H-indole-3-carboxamide
CID 114264539
5-amino-N-[2-oxo-2-(propylamino)ethyl]-1H-indole-3-carboxamide
CID 63116906
5-amino-N-[2-(3-methylbutoxy)ethyl]-1H-indole-3-carboxamide
CID 63117353
6-amino-N-(3-methoxypropyl)-1H-indole-3-carboxamide
CID 61095149
ethyl 4-[(2-amino-5-methylbenzoyl)amino]butanoate
CID 64576957
ethyl 4-[(2-oxo-1H-quinoline-4-carbonyl)amino]butanoate
CID 37262146
ethyl 3-[(4-amino-2-hydroxybenzoyl)amino]propanoate
CID 10015078
ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
CID 113329829
ethyl 4-[(2-aminobenzoyl)amino]butanoate;hydrochloride
CID 119944593
5-amino-N-octan-2-yl-1H-indole-3-carboxamide
CID 63116814
methyl 2-[(5-amino-1H-indole-3-carbonyl)-ethylamino]acetate
CID 63116714

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-amino-1H-indole-3-carbonyl)amino]butanoate?
The IUPAC name of ethyl 4-[(5-amino-1H-indole-3-carbonyl)amino]butanoate (CID 64581541) is ethyl 4-[(5-amino-1H-indole-3-carbonyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(5-amino-1H-indole-3-carbonyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(5-amino-1H-indole-3-carbonyl)amino]butanoate is CCOC(=O)CCCNC(=O)c1c[nH]c2ccc(N)cc12.
What is the InChIKey of ethyl 4-[(5-amino-1H-indole-3-carbonyl)amino]butanoate?
The InChIKey is BMXAXRQMXAYWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-2-21-14(19)4-3-7-17-15(20)12-9-18-13-6-5-10(16)8-11(12)13/h5-6,8-9,18H,2-4,7,16H2,1H3,(H,17,20).
What are the key properties of ethyl 4-[(5-amino-1H-indole-3-carbonyl)amino]butanoate?
ethyl 4-[(5-amino-1H-indole-3-carbonyl)amino]butanoate has a molecular weight of 289.34 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-amino-1H-indole-3-carbonyl)amino]butanoate is sourced from PubChem (CID 64581541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).