ethyl 4-[4-chloro-3-(1-formyloxyethyl)indol-1-yl]butanoate

C17H20ClNO4 — CID 174377896

IUPACethyl 4-[4-chloro-3-(1-formyloxyethyl)indol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(C(C)OC=O)c2c(Cl)cccc21
InChIInChI=1S/C17H20ClNO4/c1-3-22-16(21)8-5-9-19-10-13(12(2)23-11-20)17-14(18)6-4-7-15(17)19/h4,6-7,10-12H,3,5,8-9H2,1-2H3
InChIKeyVKKGKFROPSZTHI-UHFFFAOYSA-N
MW337.80 g/mol
LogP3.87
Rot. Bonds8

About ethyl 4-[4-chloro-3-(1-formyloxyethyl)indol-1-yl]butanoate

ethyl 4-[4-chloro-3-(1-formyloxyethyl)indol-1-yl]butanoate (PubChem CID 174377896) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is ethyl 4-[4-chloro-3-(1-formyloxyethyl)indol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-chloro-3-(1-formyloxyethyl)indol-1-yl]butanoate
PubChem CID174377896
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Nameethyl 4-[4-chloro-3-(1-formyloxyethyl)indol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(C(C)OC=O)c2c(Cl)cccc21
InChIInChI=1S/C17H20ClNO4/c1-3-22-16(21)8-5-9-19-10-13(12(2)23-11-20)17-14(18)6-4-7-15(17)19/h4,6-7,10-12H,3,5,8-9H2,1-2H3
InChIKeyVKKGKFROPSZTHI-UHFFFAOYSA-N
XLogP3.87
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(7-chloroindol-1-yl)hexanoate
CID 103474240
ethyl 4-[3-(naphthalene-1-carbonyl)indol-1-yl]butanoate
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ethyl 4-chloro-1-(5-ethoxy-5-oxopentyl)-6-hydroxyindole-3-carboxylate
CID 70237722
ethyl 3-(2,6-dichlorophenyl)butanoate
CID 145081083
ethyl 4-[3-[(3-aminophenyl)methyl]indol-1-yl]butanoate
CID 19024740
ethyl 4-(3-tridecanoylindol-1-yl)butanoate
CID 22400496
ethyl 4-(3-dodecanoylindol-1-yl)butanoate
CID 22400499
(4-ethoxy-4-oxobutyl) 2,6-dichlorobenzoate
CID 12832602
ethyl 4-[3-(4-methoxybenzoyl)indol-1-yl]butanoate
CID 10959466
ethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 64580685
ethyl 4-(4-cyanoindazol-1-yl)butanoate
CID 59316779
ethyl 4-[2-(2-chlorophenoxy)propanoylamino]butanoate
CID 60739618

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-chloro-3-(1-formyloxyethyl)indol-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-chloro-3-(1-formyloxyethyl)indol-1-yl]butanoate (CID 174377896) is ethyl 4-[4-chloro-3-(1-formyloxyethyl)indol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-chloro-3-(1-formyloxyethyl)indol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-chloro-3-(1-formyloxyethyl)indol-1-yl]butanoate is CCOC(=O)CCCn1cc(C(C)OC=O)c2c(Cl)cccc21.
What is the InChIKey of ethyl 4-[4-chloro-3-(1-formyloxyethyl)indol-1-yl]butanoate?
The InChIKey is VKKGKFROPSZTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO4/c1-3-22-16(21)8-5-9-19-10-13(12(2)23-11-20)17-14(18)6-4-7-15(17)19/h4,6-7,10-12H,3,5,8-9H2,1-2H3.
What are the key properties of ethyl 4-[4-chloro-3-(1-formyloxyethyl)indol-1-yl]butanoate?
ethyl 4-[4-chloro-3-(1-formyloxyethyl)indol-1-yl]butanoate has a molecular weight of 337.80 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-chloro-3-(1-formyloxyethyl)indol-1-yl]butanoate is sourced from PubChem (CID 174377896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).