methyl 4-[(6-chloro-3-methyl-2-pyridin-3-ylindol-1-yl)methyl]benzoate

C23H19ClN2O2 — CID 67092984

IUPACmethyl 4-[(6-chloro-3-methyl-2-pyridin-3-ylindol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(-c3cccnc3)c(C)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C23H19ClN2O2/c1-15-20-10-9-19(24)12-21(20)26(22(15)18-4-3-11-25-13-18)14-16-5-7-17(8-6-16)23(27)28-2/h3-13H,14H2,1-2H3
InChIKeyLRAWHNBDHJCONR-UHFFFAOYSA-N
MW390.87 g/mol
LogP5.50
Rot. Bonds4

About methyl 4-[(6-chloro-3-methyl-2-pyridin-3-ylindol-1-yl)methyl]benzoate

methyl 4-[(6-chloro-3-methyl-2-pyridin-3-ylindol-1-yl)methyl]benzoate (PubChem CID 67092984) has the molecular formula C23H19ClN2O2 and a molecular weight of 390.87 g/mol. Its IUPAC name is methyl 4-[(6-chloro-3-methyl-2-pyridin-3-ylindol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-chloro-3-methyl-2-pyridin-3-ylindol-1-yl)methyl]benzoate
PubChem CID67092984
Molecular FormulaC23H19ClN2O2
Molecular Weight390.87 g/mol
Exact Mass390.11
IUPAC Namemethyl 4-[(6-chloro-3-methyl-2-pyridin-3-ylindol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(-c3cccnc3)c(C)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C23H19ClN2O2/c1-15-20-10-9-19(24)12-21(20)26(22(15)18-4-3-11-25-13-18)14-16-5-7-17(8-6-16)23(27)28-2/h3-13H,14H2,1-2H3
InChIKeyLRAWHNBDHJCONR-UHFFFAOYSA-N
XLogP5.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-chloro-3-methyl-2-pyridin-3-ylindol-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(6-chloro-3-methyl-2-pyridin-3-ylindol-1-yl)methyl]benzoate (CID 67092984) is methyl 4-[(6-chloro-3-methyl-2-pyridin-3-ylindol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(6-chloro-3-methyl-2-pyridin-3-ylindol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(6-chloro-3-methyl-2-pyridin-3-ylindol-1-yl)methyl]benzoate is COC(=O)c1ccc(Cn2c(-c3cccnc3)c(C)c3ccc(Cl)cc32)cc1.
What is the InChIKey of methyl 4-[(6-chloro-3-methyl-2-pyridin-3-ylindol-1-yl)methyl]benzoate?
The InChIKey is LRAWHNBDHJCONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2/c1-15-20-10-9-19(24)12-21(20)26(22(15)18-4-3-11-25-13-18)14-16-5-7-17(8-6-16)23(27)28-2/h3-13H,14H2,1-2H3.
What are the key properties of methyl 4-[(6-chloro-3-methyl-2-pyridin-3-ylindol-1-yl)methyl]benzoate?
methyl 4-[(6-chloro-3-methyl-2-pyridin-3-ylindol-1-yl)methyl]benzoate has a molecular weight of 390.87 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-chloro-3-methyl-2-pyridin-3-ylindol-1-yl)methyl]benzoate is sourced from PubChem (CID 67092984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).