methyl 4-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoate

C19H17Cl2NO2 — CID 18175146

IUPACmethyl 4-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoate
SMILESCOC(=O)CCCc1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C19H17Cl2NO2/c1-24-18(23)4-2-3-15-16-11-14(21)9-10-17(16)22-19(15)12-5-7-13(20)8-6-12/h5-11,22H,2-4H2,1H3
InChIKeyQHBBHPAPEFIMKP-UHFFFAOYSA-N
MW362.26 g/mol
LogP5.64
Rot. Bonds5

About methyl 4-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoate

methyl 4-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoate (PubChem CID 18175146) has the molecular formula C19H17Cl2NO2 and a molecular weight of 362.26 g/mol. Its IUPAC name is methyl 4-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoate
PubChem CID18175146
Molecular FormulaC19H17Cl2NO2
Molecular Weight362.26 g/mol
Exact Mass361.06
IUPAC Namemethyl 4-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoate
SMILESCOC(=O)CCCc1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C19H17Cl2NO2/c1-24-18(23)4-2-3-15-16-11-14(21)9-10-17(16)22-19(15)12-5-7-13(20)8-6-12/h5-11,22H,2-4H2,1H3
InChIKeyQHBBHPAPEFIMKP-UHFFFAOYSA-N
XLogP5.64
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.26
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoate?
The IUPAC name of methyl 4-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoate (CID 18175146) is methyl 4-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoate.
What is the SMILES notation for methyl 4-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoate?
The canonical SMILES for methyl 4-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoate is COC(=O)CCCc1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of methyl 4-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoate?
The InChIKey is QHBBHPAPEFIMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO2/c1-24-18(23)4-2-3-15-16-11-14(21)9-10-17(16)22-19(15)12-5-7-13(20)8-6-12/h5-11,22H,2-4H2,1H3.
What are the key properties of methyl 4-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoate?
methyl 4-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoate has a molecular weight of 362.26 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoate is sourced from PubChem (CID 18175146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).