methyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate

C23H18ClNO2 — CID 67684782

IUPACmethyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2c(-c3ccccc3)cc3cc(Cl)ccc32)c1
InChIInChI=1S/C23H18ClNO2/c1-27-23(26)18-9-5-6-16(12-18)15-25-21-11-10-20(24)13-19(21)14-22(25)17-7-3-2-4-8-17/h2-14H,15H2,1H3
InChIKeyBAKYBZYVKXEXFR-UHFFFAOYSA-N
MW375.86 g/mol
LogP5.80
Rot. Bonds4

About methyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate

methyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate (PubChem CID 67684782) has the molecular formula C23H18ClNO2 and a molecular weight of 375.86 g/mol. Its IUPAC name is methyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate
PubChem CID67684782
Molecular FormulaC23H18ClNO2
Molecular Weight375.86 g/mol
Exact Mass375.10
IUPAC Namemethyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2c(-c3ccccc3)cc3cc(Cl)ccc32)c1
InChIInChI=1S/C23H18ClNO2/c1-27-23(26)18-9-5-6-16(12-18)15-25-21-11-10-20(24)13-19(21)14-22(25)17-7-3-2-4-8-17/h2-14H,15H2,1H3
InChIKeyBAKYBZYVKXEXFR-UHFFFAOYSA-N
XLogP5.80
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.86
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate (CID 67684782) is methyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate is COC(=O)c1cccc(Cn2c(-c3ccccc3)cc3cc(Cl)ccc32)c1.
What is the InChIKey of methyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate?
The InChIKey is BAKYBZYVKXEXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO2/c1-27-23(26)18-9-5-6-16(12-18)15-25-21-11-10-20(24)13-19(21)14-22(25)17-7-3-2-4-8-17/h2-14H,15H2,1H3.
What are the key properties of methyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate?
methyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate has a molecular weight of 375.86 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate is sourced from PubChem (CID 67684782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).