methyl 4-[3-[(3-bromoindol-1-yl)methyl]phenyl]benzoate

C23H18BrNO2 — CID 141206691

IUPACmethyl 4-[3-[(3-bromoindol-1-yl)methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cccc(Cn3cc(Br)c4ccccc43)c2)cc1
InChIInChI=1S/C23H18BrNO2/c1-27-23(26)18-11-9-17(10-12-18)19-6-4-5-16(13-19)14-25-15-21(24)20-7-2-3-8-22(20)25/h2-13,15H,14H2,1H3
InChIKeyZPBFVJGCUKKRKH-UHFFFAOYSA-N
MW420.31 g/mol
LogP5.91
Rot. Bonds4

About methyl 4-[3-[(3-bromoindol-1-yl)methyl]phenyl]benzoate

methyl 4-[3-[(3-bromoindol-1-yl)methyl]phenyl]benzoate (PubChem CID 141206691) has the molecular formula C23H18BrNO2 and a molecular weight of 420.31 g/mol. Its IUPAC name is methyl 4-[3-[(3-bromoindol-1-yl)methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(3-bromoindol-1-yl)methyl]phenyl]benzoate
PubChem CID141206691
Molecular FormulaC23H18BrNO2
Molecular Weight420.31 g/mol
Exact Mass419.05
IUPAC Namemethyl 4-[3-[(3-bromoindol-1-yl)methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cccc(Cn3cc(Br)c4ccccc43)c2)cc1
InChIInChI=1S/C23H18BrNO2/c1-27-23(26)18-11-9-17(10-12-18)19-6-4-5-16(13-19)14-25-15-21(24)20-7-2-3-8-22(20)25/h2-13,15H,14H2,1H3
InChIKeyZPBFVJGCUKKRKH-UHFFFAOYSA-N
XLogP5.91
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[3-[(3-bromoindol-1-yl)methyl]phenyl]benzoate 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

methyl 4-[(3-methylindol-1-yl)methyl]benzoate
CID 43316679
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
methyl 2-phenylazulene-6-carboxylate
CID 23257786
methyl 3-bromo-1-(2,2,2-trifluoroethyl)indole-5-carboxylate
CID 154814756
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 122188100
methyl 4-(4-bromo-3-carbamoylphenyl)benzoate
CID 170794910
methyl 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)benzoate
CID 176895812
methyl 3-[[4-bromo-2-(3-methoxycarbonylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 166067492
3,5-dibromo-4-methoxy-N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 3734601
2-[1-[(3-bromophenyl)methyl]indol-3-yl]acetic acid
CID 28599779
2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid
CID 43825861
4-[(3-bromoindol-1-yl)methyl]-3-chlorobenzoic acid
CID 102670056

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(3-bromoindol-1-yl)methyl]phenyl]benzoate?
The IUPAC name of methyl 4-[3-[(3-bromoindol-1-yl)methyl]phenyl]benzoate (CID 141206691) is methyl 4-[3-[(3-bromoindol-1-yl)methyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[3-[(3-bromoindol-1-yl)methyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[3-[(3-bromoindol-1-yl)methyl]phenyl]benzoate is COC(=O)c1ccc(-c2cccc(Cn3cc(Br)c4ccccc43)c2)cc1.
What is the InChIKey of methyl 4-[3-[(3-bromoindol-1-yl)methyl]phenyl]benzoate?
The InChIKey is ZPBFVJGCUKKRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO2/c1-27-23(26)18-11-9-17(10-12-18)19-6-4-5-16(13-19)14-25-15-21(24)20-7-2-3-8-22(20)25/h2-13,15H,14H2,1H3.
What are the key properties of methyl 4-[3-[(3-bromoindol-1-yl)methyl]phenyl]benzoate?
methyl 4-[3-[(3-bromoindol-1-yl)methyl]phenyl]benzoate has a molecular weight of 420.31 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(3-bromoindol-1-yl)methyl]phenyl]benzoate is sourced from PubChem (CID 141206691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).