methyl 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoate

C32H28ClNO3 — CID 11497132

IUPACmethyl 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCc2c(C)n(C(c3ccccc3)c3ccccc3)c3cc(Cl)ccc23)cc1
InChIInChI=1S/C32H28ClNO3/c1-22-28(19-20-37-27-16-13-25(14-17-27)32(35)36-2)29-18-15-26(33)21-30(29)34(22)31(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-18,21,31H,19-20H2,1-2H3
InChIKeyWREPEVHTWPSTFN-UHFFFAOYSA-N
MW510.03 g/mol
LogP7.65
Rot. Bonds8

About methyl 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoate

methyl 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoate (PubChem CID 11497132) has the molecular formula C32H28ClNO3 and a molecular weight of 510.03 g/mol. Its IUPAC name is methyl 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoate
PubChem CID11497132
Molecular FormulaC32H28ClNO3
Molecular Weight510.03 g/mol
Exact Mass509.18
IUPAC Namemethyl 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCc2c(C)n(C(c3ccccc3)c3ccccc3)c3cc(Cl)ccc23)cc1
InChIInChI=1S/C32H28ClNO3/c1-22-28(19-20-37-27-16-13-25(14-17-27)32(35)36-2)29-18-15-26(33)21-30(29)34(22)31(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-18,21,31H,19-20H2,1-2H3
InChIKeyWREPEVHTWPSTFN-UHFFFAOYSA-N
XLogP7.65
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.03
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoate?
The IUPAC name of methyl 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoate (CID 11497132) is methyl 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoate is COC(=O)c1ccc(OCCc2c(C)n(C(c3ccccc3)c3ccccc3)c3cc(Cl)ccc23)cc1.
What is the InChIKey of methyl 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoate?
The InChIKey is WREPEVHTWPSTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClNO3/c1-22-28(19-20-37-27-16-13-25(14-17-27)32(35)36-2)29-18-15-26(33)21-30(29)34(22)31(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-18,21,31H,19-20H2,1-2H3.
What are the key properties of methyl 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoate?
methyl 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoate has a molecular weight of 510.03 g/mol, XLogP of 7.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoate is sourced from PubChem (CID 11497132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).