methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate

C17H14BrNO2 — CID 973154

IUPACmethyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(Cc2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C17H14BrNO2/c1-21-17(20)15-11-19(16-5-3-2-4-14(15)16)10-12-6-8-13(18)9-7-12/h2-9,11H,10H2,1H3
InChIKeyMYKRUZTYVRRDGX-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.24
Rot. Bonds3

About methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate

methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate (PubChem CID 973154) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
PubChem CID973154
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Namemethyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(Cc2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C17H14BrNO2/c1-21-17(20)15-11-19(16-5-3-2-4-14(15)16)10-12-6-8-13(18)9-7-12/h2-9,11H,10H2,1H3
InChIKeyMYKRUZTYVRRDGX-UHFFFAOYSA-N
XLogP4.24
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1-[(4-bromophenyl)methyl]indole-3-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

1-[(4-bromophenyl)methyl]indole-3-carboxamide
CID 91690104
methyl 1-[(4-bromophenyl)methyl]-4-hydroxy-6-oxopyridine-3-carboxylate
CID 67104927
2-(3-methoxycarbonylindol-1-yl)acetic acid
CID 4962452
2-[[1-[(4-bromophenyl)methyl]indole-3-carbonyl]amino]benzoic acid
CID 172864246
methyl 4-[(3-methylindol-1-yl)methyl]benzoate
CID 43316679
N-(4-bromophenyl)-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 46227998
(2,3,4,5,6-pentafluorophenyl) 1-benzylindole-3-carboxylate
CID 16681599
methyl 1-[2-(4-bromophenoxy)acetyl]indole-3-carboxylate
CID 1370349
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 122188100
methyl 1-(2-ethoxy-2-oxoethyl)indole-3-carboxylate
CID 654649
methyl 1-(3-amino-3-methylbutyl)indole-3-carboxylate
CID 58875117
methyl 1-[2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-2-oxoethyl]indole-3-carboxylate
CID 30804609

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate (CID 973154) is methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate is COC(=O)c1cn(Cc2ccc(Br)cc2)c2ccccc12.
What is the InChIKey of methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate?
The InChIKey is MYKRUZTYVRRDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-21-17(20)15-11-19(16-5-3-2-4-14(15)16)10-12-6-8-13(18)9-7-12/h2-9,11H,10H2,1H3.
What are the key properties of methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate?
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate has a molecular weight of 344.21 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate is sourced from PubChem (CID 973154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).