methyl 4-(4-chlorobutanoylamino)-1H-indole-6-carboxylate

C14H15ClN2O3 — CID 69359458

IUPACmethyl 4-(4-chlorobutanoylamino)-1H-indole-6-carboxylate
SMILESCOC(=O)c1cc(NC(=O)CCCCl)c2cc[nH]c2c1
InChIInChI=1S/C14H15ClN2O3/c1-20-14(19)9-7-11-10(4-6-16-11)12(8-9)17-13(18)3-2-5-15/h4,6-8,16H,2-3,5H2,1H3,(H,17,18)
InChIKeyTVKODPJGFLUQIN-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.91
Rot. Bonds5

About methyl 4-(4-chlorobutanoylamino)-1H-indole-6-carboxylate

methyl 4-(4-chlorobutanoylamino)-1H-indole-6-carboxylate (PubChem CID 69359458) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is methyl 4-(4-chlorobutanoylamino)-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorobutanoylamino)-1H-indole-6-carboxylate
PubChem CID69359458
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Namemethyl 4-(4-chlorobutanoylamino)-1H-indole-6-carboxylate
SMILESCOC(=O)c1cc(NC(=O)CCCCl)c2cc[nH]c2c1
InChIInChI=1S/C14H15ClN2O3/c1-20-14(19)9-7-11-10(4-6-16-11)12(8-9)17-13(18)3-2-5-15/h4,6-8,16H,2-3,5H2,1H3,(H,17,18)
InChIKeyTVKODPJGFLUQIN-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-(4-chlorobutanoylamino)-2H-benzotriazole-5-carboxylate
CID 69359067
N-(1H-indol-4-yl)-4-(methylamino)butanamide;hydrochloride
CID 119706198
methyl 3,4-dimethoxy-5-[4-(methylamino)butanoylamino]benzoate
CID 119803077
methyl 2-(4-chlorobutanoylamino)-5-fluorobenzoate
CID 63307711
methyl 4-(5-chloropentanoylamino)benzoate
CID 11507300
methyl 3,4-bis(tetradecanoylamino)benzoate
CID 154194346
methyl 4-(2-ethoxyethyl)-1H-indole-6-carboxylate
CID 91334218
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926
ethyl 4-hydroxy-1H-indole-6-carboxylate
CID 53399512
methyl 2-chloro-5-(4-chlorobutanoylamino)benzoate
CID 55204060
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorobutanoylamino)-1H-indole-6-carboxylate?
The IUPAC name of methyl 4-(4-chlorobutanoylamino)-1H-indole-6-carboxylate (CID 69359458) is methyl 4-(4-chlorobutanoylamino)-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorobutanoylamino)-1H-indole-6-carboxylate?
The canonical SMILES for methyl 4-(4-chlorobutanoylamino)-1H-indole-6-carboxylate is COC(=O)c1cc(NC(=O)CCCCl)c2cc[nH]c2c1.
What is the InChIKey of methyl 4-(4-chlorobutanoylamino)-1H-indole-6-carboxylate?
The InChIKey is TVKODPJGFLUQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-20-14(19)9-7-11-10(4-6-16-11)12(8-9)17-13(18)3-2-5-15/h4,6-8,16H,2-3,5H2,1H3,(H,17,18).
What are the key properties of methyl 4-(4-chlorobutanoylamino)-1H-indole-6-carboxylate?
methyl 4-(4-chlorobutanoylamino)-1H-indole-6-carboxylate has a molecular weight of 294.74 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorobutanoylamino)-1H-indole-6-carboxylate is sourced from PubChem (CID 69359458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).