5-chloro-3-(dimethylphosphorylmethyl)-1-methylindole;5-chloro-1-methylindole;[1-(5-chloro-1-methylindol-3-yl)-3-naphthalen-2-yl-2-oxopropyl]-methylphosphinic acid

C44H44Cl3N3O4P2 — CID 157389336

IUPAC5-chloro-3-(dimethylphosphorylmethyl)-1-methylindole;5-chloro-1-methylindole;[1-(5-chloro-1-methylindol-3-yl)-3-naphthalen-2-yl-2-oxopropyl]-methylphosphinic acid
SMILESCn1cc(C(C(=O)Cc2ccc3ccccc3c2)P(C)(=O)O)c2cc(Cl)ccc21.Cn1cc(CP(C)(C)=O)c2cc(Cl)ccc21.Cn1ccc2cc(Cl)ccc21
InChIInChI=1S/C23H21ClNO3P.C12H15ClNOP.C9H8ClN/c1-25-14-20(19-13-18(24)9-10-21(19)25)23(29(2,27)28)22(26)12-15-7-8-16-5-3-4-6-17(16)11-15;1-14-7-9(8-16(2,3)15)11-6-10(13)4-5-12(11)14;1-11-5-4-7-6-8(10)2-3-9(7)11/h3-11,13-14,23H,12H2,1-2H3,(H,27,28);4-7H,8H2,1-3H3;2-6H,1H3
InChIKeyBLUSGCXVNUAQBP-UHFFFAOYSA-N
MW847.16 g/mol
LogP12.52
Rot. Bonds7

About 5-chloro-3-(dimethylphosphorylmethyl)-1-methylindole;5-chloro-1-methylindole;[1-(5-chloro-1-methylindol-3-yl)-3-naphthalen-2-yl-2-oxopropyl]-methylphosphinic acid

5-chloro-3-(dimethylphosphorylmethyl)-1-methylindole;5-chloro-1-methylindole;[1-(5-chloro-1-methylindol-3-yl)-3-naphthalen-2-yl-2-oxopropyl]-methylphosphinic acid (PubChem CID 157389336) has the molecular formula C44H44Cl3N3O4P2 and a molecular weight of 847.16 g/mol. Its IUPAC name is 5-chloro-3-(dimethylphosphorylmethyl)-1-methylindole;5-chloro-1-methylindole;[1-(5-chloro-1-methylindol-3-yl)-3-naphthalen-2-yl-2-oxopropyl]-methylphosphinic acid.

Molecular Properties

Compound Name5-chloro-3-(dimethylphosphorylmethyl)-1-methylindole;5-chloro-1-methylindole;[1-(5-chloro-1-methylindol-3-yl)-3-naphthalen-2-yl-2-oxopropyl]-methylphosphinic acid
PubChem CID157389336
Molecular FormulaC44H44Cl3N3O4P2
Molecular Weight847.16 g/mol
Exact Mass845.19
IUPAC Name5-chloro-3-(dimethylphosphorylmethyl)-1-methylindole;5-chloro-1-methylindole;[1-(5-chloro-1-methylindol-3-yl)-3-naphthalen-2-yl-2-oxopropyl]-methylphosphinic acid
SMILESCn1cc(C(C(=O)Cc2ccc3ccccc3c2)P(C)(=O)O)c2cc(Cl)ccc21.Cn1cc(CP(C)(C)=O)c2cc(Cl)ccc21.Cn1ccc2cc(Cl)ccc21
InChIInChI=1S/C23H21ClNO3P.C12H15ClNOP.C9H8ClN/c1-25-14-20(19-13-18(24)9-10-21(19)25)23(29(2,27)28)22(26)12-15-7-8-16-5-3-4-6-17(16)11-15;1-14-7-9(8-16(2,3)15)11-6-10(13)4-5-12(11)14;1-11-5-4-7-6-8(10)2-3-9(7)11/h3-11,13-14,23H,12H2,1-2H3,(H,27,28);4-7H,8H2,1-3H3;2-6H,1H3
InChIKeyBLUSGCXVNUAQBP-UHFFFAOYSA-N
XLogP12.52
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.16
LogP ≤ 512.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(dimethylphosphorylmethyl)-1-methylindole;5-chloro-1-methylindole;[1-(5-chloro-1-methylindol-3-yl)-3-naphthalen-2-yl-2-oxopropyl]-methylphosphinic acid?
The IUPAC name of 5-chloro-3-(dimethylphosphorylmethyl)-1-methylindole;5-chloro-1-methylindole;[1-(5-chloro-1-methylindol-3-yl)-3-naphthalen-2-yl-2-oxopropyl]-methylphosphinic acid (CID 157389336) is 5-chloro-3-(dimethylphosphorylmethyl)-1-methylindole;5-chloro-1-methylindole;[1-(5-chloro-1-methylindol-3-yl)-3-naphthalen-2-yl-2-oxopropyl]-methylphosphinic acid.
What is the SMILES notation for 5-chloro-3-(dimethylphosphorylmethyl)-1-methylindole;5-chloro-1-methylindole;[1-(5-chloro-1-methylindol-3-yl)-3-naphthalen-2-yl-2-oxopropyl]-methylphosphinic acid?
The canonical SMILES for 5-chloro-3-(dimethylphosphorylmethyl)-1-methylindole;5-chloro-1-methylindole;[1-(5-chloro-1-methylindol-3-yl)-3-naphthalen-2-yl-2-oxopropyl]-methylphosphinic acid is Cn1cc(C(C(=O)Cc2ccc3ccccc3c2)P(C)(=O)O)c2cc(Cl)ccc21.Cn1cc(CP(C)(C)=O)c2cc(Cl)ccc21.Cn1ccc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-3-(dimethylphosphorylmethyl)-1-methylindole;5-chloro-1-methylindole;[1-(5-chloro-1-methylindol-3-yl)-3-naphthalen-2-yl-2-oxopropyl]-methylphosphinic acid?
The InChIKey is BLUSGCXVNUAQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClNO3P.C12H15ClNOP.C9H8ClN/c1-25-14-20(19-13-18(24)9-10-21(19)25)23(29(2,27)28)22(26)12-15-7-8-16-5-3-4-6-17(16)11-15;1-14-7-9(8-16(2,3)15)11-6-10(13)4-5-12(11)14;1-11-5-4-7-6-8(10)2-3-9(7)11/h3-11,13-14,23H,12H2,1-2H3,(H,27,28);4-7H,8H2,1-3H3;2-6H,1H3.
What are the key properties of 5-chloro-3-(dimethylphosphorylmethyl)-1-methylindole;5-chloro-1-methylindole;[1-(5-chloro-1-methylindol-3-yl)-3-naphthalen-2-yl-2-oxopropyl]-methylphosphinic acid?
5-chloro-3-(dimethylphosphorylmethyl)-1-methylindole;5-chloro-1-methylindole;[1-(5-chloro-1-methylindol-3-yl)-3-naphthalen-2-yl-2-oxopropyl]-methylphosphinic acid has a molecular weight of 847.16 g/mol, XLogP of 12.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(dimethylphosphorylmethyl)-1-methylindole;5-chloro-1-methylindole;[1-(5-chloro-1-methylindol-3-yl)-3-naphthalen-2-yl-2-oxopropyl]-methylphosphinic acid is sourced from PubChem (CID 157389336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).