methyl 4-[3-(1-benzhydryl-6-chloroindol-3-yl)-2-hydroxypropoxy]benzoate

C32H28ClNO4 — CID 11584505

IUPACmethyl 4-[3-(1-benzhydryl-6-chloroindol-3-yl)-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)Cc2cn(C(c3ccccc3)c3ccccc3)c3cc(Cl)ccc23)cc1
InChIInChI=1S/C32H28ClNO4/c1-37-32(36)24-12-15-28(16-13-24)38-21-27(35)18-25-20-34(30-19-26(33)14-17-29(25)30)31(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-17,19-20,27,31,35H,18,21H2,1H3
InChIKeyPWBWYQOTQMZVOT-UHFFFAOYSA-N
MW526.03 g/mol
LogP6.70
Rot. Bonds9

About methyl 4-[3-(1-benzhydryl-6-chloroindol-3-yl)-2-hydroxypropoxy]benzoate

methyl 4-[3-(1-benzhydryl-6-chloroindol-3-yl)-2-hydroxypropoxy]benzoate (PubChem CID 11584505) has the molecular formula C32H28ClNO4 and a molecular weight of 526.03 g/mol. Its IUPAC name is methyl 4-[3-(1-benzhydryl-6-chloroindol-3-yl)-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(1-benzhydryl-6-chloroindol-3-yl)-2-hydroxypropoxy]benzoate
PubChem CID11584505
Molecular FormulaC32H28ClNO4
Molecular Weight526.03 g/mol
Exact Mass525.17
IUPAC Namemethyl 4-[3-(1-benzhydryl-6-chloroindol-3-yl)-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)Cc2cn(C(c3ccccc3)c3ccccc3)c3cc(Cl)ccc23)cc1
InChIInChI=1S/C32H28ClNO4/c1-37-32(36)24-12-15-28(16-13-24)38-21-27(35)18-25-20-34(30-19-26(33)14-17-29(25)30)31(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-17,19-20,27,31,35H,18,21H2,1H3
InChIKeyPWBWYQOTQMZVOT-UHFFFAOYSA-N
XLogP6.70
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.03
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoate
CID 11497132
2-[4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-chlorophenoxy]acetic acid
CID 18373256
4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-hydroxybenzoic acid
CID 18373346
methyl 4-(3-bromo-2-phenylpropoxy)benzoate
CID 65016525
methyl 4-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropoxy]benzoate
CID 40542272
4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid
CID 11670484
dibenzyl-[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]azanium
CID 7459889
1-(4-chlorophenoxy)-3-(2-methoxyphenyl)propan-2-ol
CID 105081523
methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate
CID 89447868
methyl 4-[2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethoxy]benzoate
CID 15337970
methyl 4-[2-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfinyl]ethyl]benzoate
CID 11527031
(2R)-1-(4-chlorophenoxy)-3-[3-(hydroxymethyl)indol-1-yl]propan-2-ol
CID 40501058

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(1-benzhydryl-6-chloroindol-3-yl)-2-hydroxypropoxy]benzoate?
The IUPAC name of methyl 4-[3-(1-benzhydryl-6-chloroindol-3-yl)-2-hydroxypropoxy]benzoate (CID 11584505) is methyl 4-[3-(1-benzhydryl-6-chloroindol-3-yl)-2-hydroxypropoxy]benzoate.
What is the SMILES notation for methyl 4-[3-(1-benzhydryl-6-chloroindol-3-yl)-2-hydroxypropoxy]benzoate?
The canonical SMILES for methyl 4-[3-(1-benzhydryl-6-chloroindol-3-yl)-2-hydroxypropoxy]benzoate is COC(=O)c1ccc(OCC(O)Cc2cn(C(c3ccccc3)c3ccccc3)c3cc(Cl)ccc23)cc1.
What is the InChIKey of methyl 4-[3-(1-benzhydryl-6-chloroindol-3-yl)-2-hydroxypropoxy]benzoate?
The InChIKey is PWBWYQOTQMZVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClNO4/c1-37-32(36)24-12-15-28(16-13-24)38-21-27(35)18-25-20-34(30-19-26(33)14-17-29(25)30)31(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-17,19-20,27,31,35H,18,21H2,1H3.
What are the key properties of methyl 4-[3-(1-benzhydryl-6-chloroindol-3-yl)-2-hydroxypropoxy]benzoate?
methyl 4-[3-(1-benzhydryl-6-chloroindol-3-yl)-2-hydroxypropoxy]benzoate has a molecular weight of 526.03 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(1-benzhydryl-6-chloroindol-3-yl)-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 11584505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).