methyl 4-[(5-chloro-1H-indole-2-carbonyl)amino]butanoate

C14H15ClN2O3 — CID 134034219

IUPACmethyl 4-[(5-chloro-1H-indole-2-carbonyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C14H15ClN2O3/c1-20-13(18)3-2-6-16-14(19)12-8-9-7-10(15)4-5-11(9)17-12/h4-5,7-8,17H,2-3,6H2,1H3,(H,16,19)
InChIKeyJBHZEQOFMQKWHZ-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.50
Rot. Bonds5

About methyl 4-[(5-chloro-1H-indole-2-carbonyl)amino]butanoate

methyl 4-[(5-chloro-1H-indole-2-carbonyl)amino]butanoate (PubChem CID 134034219) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is methyl 4-[(5-chloro-1H-indole-2-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5-chloro-1H-indole-2-carbonyl)amino]butanoate
PubChem CID134034219
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Namemethyl 4-[(5-chloro-1H-indole-2-carbonyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C14H15ClN2O3/c1-20-13(18)3-2-6-16-14(19)12-8-9-7-10(15)4-5-11(9)17-12/h4-5,7-8,17H,2-3,6H2,1H3,(H,16,19)
InChIKeyJBHZEQOFMQKWHZ-UHFFFAOYSA-N
XLogP2.50
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(3-methoxypropyl)-1H-indole-2-carboxamide
CID 4897321
methyl 6-(1H-indole-2-carbonylamino)hexanoate
CID 43407298
ethyl 4-[(5-fluoro-1H-indole-2-carbonyl)amino]butanoate
CID 37254903
5-chloro-N-[2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide
CID 113207205
methyl 4-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]benzoate
CID 46559753
5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-indole-2-carboxamide
CID 134002903
methyl 2-[[2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]acetyl]amino]acetate
CID 60556151
4-[2-(5-chloro-1H-indole-2-carbonyl)hydrazinyl]-N-[2-(dimethylamino)ethyl]-4-oxobutanamide
CID 51362206
methyl 6-[(3-chlorobenzoyl)amino]hexanoate
CID 43404554
3-[(6-chloro-1H-indole-2-carbonyl)amino]propanoic acid
CID 75417841
5-chloro-N-(5-chloro-2-methoxyphenyl)-1H-indole-2-carboxamide
CID 113207229
5-chloro-N-[(2S,3R)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-1H-indole-2-carboxamide
CID 130405471

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-chloro-1H-indole-2-carbonyl)amino]butanoate?
The IUPAC name of methyl 4-[(5-chloro-1H-indole-2-carbonyl)amino]butanoate (CID 134034219) is methyl 4-[(5-chloro-1H-indole-2-carbonyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(5-chloro-1H-indole-2-carbonyl)amino]butanoate?
The canonical SMILES for methyl 4-[(5-chloro-1H-indole-2-carbonyl)amino]butanoate is COC(=O)CCCNC(=O)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of methyl 4-[(5-chloro-1H-indole-2-carbonyl)amino]butanoate?
The InChIKey is JBHZEQOFMQKWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-20-13(18)3-2-6-16-14(19)12-8-9-7-10(15)4-5-11(9)17-12/h4-5,7-8,17H,2-3,6H2,1H3,(H,16,19).
What are the key properties of methyl 4-[(5-chloro-1H-indole-2-carbonyl)amino]butanoate?
methyl 4-[(5-chloro-1H-indole-2-carbonyl)amino]butanoate has a molecular weight of 294.74 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-chloro-1H-indole-2-carbonyl)amino]butanoate is sourced from PubChem (CID 134034219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).