ethyl 7-(3-bromo-5-cyano-6-methylindol-1-yl)heptanoate

C19H23BrN2O2 — CID 175529854

IUPACethyl 7-(3-bromo-5-cyano-6-methylindol-1-yl)heptanoate
SMILESCCOC(=O)CCCCCCn1cc(Br)c2cc(C#N)c(C)cc21
InChIInChI=1S/C19H23BrN2O2/c1-3-24-19(23)8-6-4-5-7-9-22-13-17(20)16-11-15(12-21)14(2)10-18(16)22/h10-11,13H,3-9H2,1-2H3
InChIKeyAVKYPWLGWAZCJB-UHFFFAOYSA-N
MW391.31 g/mol
LogP5.10
Rot. Bonds8

About ethyl 7-(3-bromo-5-cyano-6-methylindol-1-yl)heptanoate

ethyl 7-(3-bromo-5-cyano-6-methylindol-1-yl)heptanoate (PubChem CID 175529854) has the molecular formula C19H23BrN2O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is ethyl 7-(3-bromo-5-cyano-6-methylindol-1-yl)heptanoate.

Molecular Properties

Compound Nameethyl 7-(3-bromo-5-cyano-6-methylindol-1-yl)heptanoate
PubChem CID175529854
Molecular FormulaC19H23BrN2O2
Molecular Weight391.31 g/mol
Exact Mass390.09
IUPAC Nameethyl 7-(3-bromo-5-cyano-6-methylindol-1-yl)heptanoate
SMILESCCOC(=O)CCCCCCn1cc(Br)c2cc(C#N)c(C)cc21
InChIInChI=1S/C19H23BrN2O2/c1-3-24-19(23)8-6-4-5-7-9-22-13-17(20)16-11-15(12-21)14(2)10-18(16)22/h10-11,13H,3-9H2,1-2H3
InChIKeyAVKYPWLGWAZCJB-UHFFFAOYSA-N
XLogP5.10
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.31
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-6-methyl-1-propylindole-5-carbonitrile
CID 142503119
3-bromo-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile
CID 137367728
ethyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)butanoate
CID 113225179
3-bromo-1-[[(1R,3S)-3-hydroxycyclohexyl]methyl]-6-methylindole-5-carbonitrile
CID 163657887
ethyl 2-(5-bromo-4-cyano-2-methylphenyl)acetate
CID 134652671
ethyl 8-(3-bromo-4-methylphenyl)-8-oxooctanoate
CID 24727479
ethyl 4-(3-tridecanoylindol-1-yl)butanoate
CID 22400496
ethyl 4-(3-dodecanoylindol-1-yl)butanoate
CID 22400499
ethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate
CID 100997472
ethyl 4-[7-bromo-1-(4-ethoxy-4-oxobutyl)indol-3-yl]butanoate
CID 66738975
diethyl icosanedioate
CID 5058538
ethyl 6-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]hexanoate
CID 22449662

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-bromo-5-cyano-6-methylindol-1-yl)heptanoate?
The IUPAC name of ethyl 7-(3-bromo-5-cyano-6-methylindol-1-yl)heptanoate (CID 175529854) is ethyl 7-(3-bromo-5-cyano-6-methylindol-1-yl)heptanoate.
What is the SMILES notation for ethyl 7-(3-bromo-5-cyano-6-methylindol-1-yl)heptanoate?
The canonical SMILES for ethyl 7-(3-bromo-5-cyano-6-methylindol-1-yl)heptanoate is CCOC(=O)CCCCCCn1cc(Br)c2cc(C#N)c(C)cc21.
What is the InChIKey of ethyl 7-(3-bromo-5-cyano-6-methylindol-1-yl)heptanoate?
The InChIKey is AVKYPWLGWAZCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O2/c1-3-24-19(23)8-6-4-5-7-9-22-13-17(20)16-11-15(12-21)14(2)10-18(16)22/h10-11,13H,3-9H2,1-2H3.
What are the key properties of ethyl 7-(3-bromo-5-cyano-6-methylindol-1-yl)heptanoate?
ethyl 7-(3-bromo-5-cyano-6-methylindol-1-yl)heptanoate has a molecular weight of 391.31 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3-bromo-5-cyano-6-methylindol-1-yl)heptanoate is sourced from PubChem (CID 175529854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).