2-[4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-chlorophenoxy]acetic acid

C30H23Cl2NO3 — CID 18373256

IUPAC2-[4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cc2cn(C(c3ccccc3)c3ccccc3)c3cc(Cl)ccc23)c(Cl)c1
InChIInChI=1S/C30H23Cl2NO3/c31-24-12-14-26-23(15-22-11-13-25(17-27(22)32)36-19-29(34)35)18-33(28(26)16-24)30(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,16-18,30H,15,19H2,(H,34,35)
InChIKeyWMWOHFWKPACPEF-UHFFFAOYSA-N
MW516.42 g/mol
LogP7.64
Rot. Bonds8

About 2-[4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-chlorophenoxy]acetic acid

2-[4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-chlorophenoxy]acetic acid (PubChem CID 18373256) has the molecular formula C30H23Cl2NO3 and a molecular weight of 516.42 g/mol. Its IUPAC name is 2-[4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-chlorophenoxy]acetic acid
PubChem CID18373256
Molecular FormulaC30H23Cl2NO3
Molecular Weight516.42 g/mol
Exact Mass515.11
IUPAC Name2-[4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cc2cn(C(c3ccccc3)c3ccccc3)c3cc(Cl)ccc23)c(Cl)c1
InChIInChI=1S/C30H23Cl2NO3/c31-24-12-14-26-23(15-22-11-13-25(17-27(22)32)36-19-29(34)35)18-33(28(26)16-24)30(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,16-18,30H,15,19H2,(H,34,35)
InChIKeyWMWOHFWKPACPEF-UHFFFAOYSA-N
XLogP7.64
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.42
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-hydroxybenzoic acid
CID 18373346
methyl 4-[3-(1-benzhydryl-6-chloroindol-3-yl)-2-hydroxypropoxy]benzoate
CID 11584505
2-[4-(aminomethyl)-3-chlorophenoxy]acetic acid
CID 102723879
bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418
2-(7-chloronaphthalen-2-yl)oxyacetic acid
CID 154365176
2-(3-chloro-4-fluorophenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 7751282
2-[3-chloro-4-(2,4,5-trichlorophenyl)phenoxy]acetic acid
CID 59946846
2-(4-bromo-3-chlorophenoxy)acetic acid
CID 22633682
2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-2-phenylacetamide
CID 56811334
2-(2-chloro-4-phenylmethoxyphenyl)acetic acid
CID 4241746
bis(2-(3,4-dichlorophenoxy)acetic acid);bis(diphenylphosphorylbenzene)
CID 139053943
2-(3-chloro-4-fluorophenoxy)-N-[(2S)-2-phenylpropyl]acetamide
CID 8579822

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-chlorophenoxy]acetic acid?
The IUPAC name of 2-[4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-chlorophenoxy]acetic acid (CID 18373256) is 2-[4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-chlorophenoxy]acetic acid is O=C(O)COc1ccc(Cc2cn(C(c3ccccc3)c3ccccc3)c3cc(Cl)ccc23)c(Cl)c1.
What is the InChIKey of 2-[4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-chlorophenoxy]acetic acid?
The InChIKey is WMWOHFWKPACPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2NO3/c31-24-12-14-26-23(15-22-11-13-25(17-27(22)32)36-19-29(34)35)18-33(28(26)16-24)30(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,16-18,30H,15,19H2,(H,34,35).
What are the key properties of 2-[4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-chlorophenoxy]acetic acid?
2-[4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-chlorophenoxy]acetic acid has a molecular weight of 516.42 g/mol, XLogP of 7.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-chlorophenoxy]acetic acid is sourced from PubChem (CID 18373256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).