methyl 2-chloro-3-[(7-chloroindol-1-yl)methyl]benzoate

C17H13Cl2NO2 — CID 171842260

IUPACmethyl 2-chloro-3-[(7-chloroindol-1-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2ccc3cccc(Cl)c32)c1Cl
InChIInChI=1S/C17H13Cl2NO2/c1-22-17(21)13-6-2-5-12(15(13)19)10-20-9-8-11-4-3-7-14(18)16(11)20/h2-9H,10H2,1H3
InChIKeyBNKWDPXUOMICMZ-UHFFFAOYSA-N
MW334.20 g/mol
LogP4.78
Rot. Bonds3

About methyl 2-chloro-3-[(7-chloroindol-1-yl)methyl]benzoate

methyl 2-chloro-3-[(7-chloroindol-1-yl)methyl]benzoate (PubChem CID 171842260) has the molecular formula C17H13Cl2NO2 and a molecular weight of 334.20 g/mol. Its IUPAC name is methyl 2-chloro-3-[(7-chloroindol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-[(7-chloroindol-1-yl)methyl]benzoate
PubChem CID171842260
Molecular FormulaC17H13Cl2NO2
Molecular Weight334.20 g/mol
Exact Mass333.03
IUPAC Namemethyl 2-chloro-3-[(7-chloroindol-1-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2ccc3cccc(Cl)c32)c1Cl
InChIInChI=1S/C17H13Cl2NO2/c1-22-17(21)13-6-2-5-12(15(13)19)10-20-9-8-11-4-3-7-14(18)16(11)20/h2-9H,10H2,1H3
InChIKeyBNKWDPXUOMICMZ-UHFFFAOYSA-N
XLogP4.78
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-chloroindol-1-yl)methyl]benzoate
CID 82954358
methyl 3-[(5,6-dichloroindol-1-yl)methyl]-2-fluorobenzoate
CID 171842264
methyl 3-[(7-bromo-5-chloroindol-1-yl)methyl]-2-fluorobenzoate
CID 171842270
methyl 1-[2-(methylamino)ethyl]indole-7-carboxylate
CID 70935780
7-chloro-1-(2-methoxyethyl)indole
CID 103474736
methyl 2-chloro-3-prop-2-enylbenzoate
CID 174461758
methyl 2-chloro-3-(3-methoxy-3-oxopropyl)benzoate
CID 134648997
1-[(3-chloro-2-fluorophenyl)methyl]-7-ethylindole
CID 102861491
3-bromo-4-[(7-chloroindol-1-yl)methyl]benzoic acid
CID 103474202
7-chloro-1-[(2,6-dimethylphenyl)methyl]indole
CID 103475380
7-chloro-1-(4-methoxybutyl)indole
CID 103475434
methyl 2-[[2-[1-[(2-methylphenyl)methyl]-7-oxopyrrolo[2,3-c]pyridin-6-yl]acetyl]amino]benzoate
CID 53164273

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-[(7-chloroindol-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-chloro-3-[(7-chloroindol-1-yl)methyl]benzoate (CID 171842260) is methyl 2-chloro-3-[(7-chloroindol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-chloro-3-[(7-chloroindol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-chloro-3-[(7-chloroindol-1-yl)methyl]benzoate is COC(=O)c1cccc(Cn2ccc3cccc(Cl)c32)c1Cl.
What is the InChIKey of methyl 2-chloro-3-[(7-chloroindol-1-yl)methyl]benzoate?
The InChIKey is BNKWDPXUOMICMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO2/c1-22-17(21)13-6-2-5-12(15(13)19)10-20-9-8-11-4-3-7-14(18)16(11)20/h2-9H,10H2,1H3.
What are the key properties of methyl 2-chloro-3-[(7-chloroindol-1-yl)methyl]benzoate?
methyl 2-chloro-3-[(7-chloroindol-1-yl)methyl]benzoate has a molecular weight of 334.20 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-[(7-chloroindol-1-yl)methyl]benzoate is sourced from PubChem (CID 171842260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).