ethyl 7-bromo-1-butylindole-2-carboxylate

C15H18BrNO2 — CID 171662940

IUPACethyl 7-bromo-1-butylindole-2-carboxylate
SMILESCCCCn1c(C(=O)OCC)cc2cccc(Br)c21
InChIInChI=1S/C15H18BrNO2/c1-3-5-9-17-13(15(18)19-4-2)10-11-7-6-8-12(16)14(11)17/h6-8,10H,3-5,9H2,1-2H3
InChIKeyWHDSPKNILWUJDD-UHFFFAOYSA-N
MW324.22 g/mol
LogP4.38
Rot. Bonds5

About ethyl 7-bromo-1-butylindole-2-carboxylate

ethyl 7-bromo-1-butylindole-2-carboxylate (PubChem CID 171662940) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is ethyl 7-bromo-1-butylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-1-butylindole-2-carboxylate
PubChem CID171662940
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Nameethyl 7-bromo-1-butylindole-2-carboxylate
SMILESCCCCn1c(C(=O)OCC)cc2cccc(Br)c21
InChIInChI=1S/C15H18BrNO2/c1-3-5-9-17-13(15(18)19-4-2)10-11-7-6-8-12(16)14(11)17/h6-8,10H,3-5,9H2,1-2H3
InChIKeyWHDSPKNILWUJDD-UHFFFAOYSA-N
XLogP4.38
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 7-bromo-1-butylindole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 7-bromo-1-[(4-methoxyphenyl)methyl]indole-2-carboxylate
CID 178180601
ethyl 1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 90082821
2-amino-1-(7-bromo-1-methylindol-2-yl)ethanone
CID 82379701
7-bromo-N,N,1-triethylindole-2-carboxamide
CID 171663013
ethyl 1-prop-2-enylindole-2-carboxylate
CID 10398929
ethyl 1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylate
CID 68856722
ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959
ethyl 11-oxo-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carboxylate
CID 20784262
ethyl 1-(2-aminoethyl)-6-bromopyrrolo[2,3-b]pyridine-2-carboxylate
CID 167438492
ethyl 7-bromo-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate
CID 90036901
ethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate
CID 143638283
ethyl 5-bromo-1-(isocyanomethyl)indole-2-carboxylate
CID 170523084

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-1-butylindole-2-carboxylate?
The IUPAC name of ethyl 7-bromo-1-butylindole-2-carboxylate (CID 171662940) is ethyl 7-bromo-1-butylindole-2-carboxylate.
What is the SMILES notation for ethyl 7-bromo-1-butylindole-2-carboxylate?
The canonical SMILES for ethyl 7-bromo-1-butylindole-2-carboxylate is CCCCn1c(C(=O)OCC)cc2cccc(Br)c21.
What is the InChIKey of ethyl 7-bromo-1-butylindole-2-carboxylate?
The InChIKey is WHDSPKNILWUJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-3-5-9-17-13(15(18)19-4-2)10-11-7-6-8-12(16)14(11)17/h6-8,10H,3-5,9H2,1-2H3.
What are the key properties of ethyl 7-bromo-1-butylindole-2-carboxylate?
ethyl 7-bromo-1-butylindole-2-carboxylate has a molecular weight of 324.22 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-1-butylindole-2-carboxylate is sourced from PubChem (CID 171662940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).