methyl 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]phenyl]propanoate

C34H32ClNO3 — CID 11692341

IUPACmethyl 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCCc2c(C)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C34H32ClNO3/c1-24-30(21-22-39-29-17-13-25(14-18-29)15-20-33(37)38-2)31-23-28(35)16-19-32(31)36(24)34(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-14,16-19,23,34H,15,20-22H2,1-2H3
InChIKeyHLRLEFNGYGGCRV-UHFFFAOYSA-N
MW538.09 g/mol
LogP7.97
Rot. Bonds10

About methyl 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]phenyl]propanoate

methyl 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]phenyl]propanoate (PubChem CID 11692341) has the molecular formula C34H32ClNO3 and a molecular weight of 538.09 g/mol. Its IUPAC name is methyl 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]phenyl]propanoate
PubChem CID11692341
Molecular FormulaC34H32ClNO3
Molecular Weight538.09 g/mol
Exact Mass537.21
IUPAC Namemethyl 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCCc2c(C)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C34H32ClNO3/c1-24-30(21-22-39-29-17-13-25(14-18-29)15-20-33(37)38-2)31-23-28(35)16-19-32(31)36(24)34(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-14,16-19,23,34H,15,20-22H2,1-2H3
InChIKeyHLRLEFNGYGGCRV-UHFFFAOYSA-N
XLogP7.97
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.09
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoate
CID 11497132
4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid
CID 11670484
methyl 4-[2-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfinyl]ethyl]benzoate
CID 11527031
4-[2-(1-benzhydryl-2-methyl-5-nitroindol-3-yl)ethoxy]benzoic acid
CID 11519043
4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
CID 10197158
methyl 3-[4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethylsulfonyl]phenyl]propanoate
CID 68983922
4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
CID 10240424
4-[2-[1-benzhydryl-2-[2-[(2-tert-butylphenyl)sulfonylamino]ethyl]-5-chloroindol-3-yl]ethoxy]benzoic acid
CID 68685540
4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methoxyphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
CID 10197239
4-[2-[1-benzhydryl-5-chloro-2-[[(E)-3-phenylprop-2-enoxy]methyl]indol-3-yl]ethoxy]benzoic acid
CID 18373307
4-[2-[1-benzhydryl-5-chloro-2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
CID 10153539
4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-chloro-2-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
CID 10312695

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]phenyl]propanoate (CID 11692341) is methyl 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]phenyl]propanoate is COC(=O)CCc1ccc(OCCc2c(C)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1.
What is the InChIKey of methyl 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]phenyl]propanoate?
The InChIKey is HLRLEFNGYGGCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClNO3/c1-24-30(21-22-39-29-17-13-25(14-18-29)15-20-33(37)38-2)31-23-28(35)16-19-32(31)36(24)34(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-14,16-19,23,34H,15,20-22H2,1-2H3.
What are the key properties of methyl 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]phenyl]propanoate?
methyl 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]phenyl]propanoate has a molecular weight of 538.09 g/mol, XLogP of 7.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 11692341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).