pyridin-2-ylmethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C25H21ClN2O4 — CID 1292608

IUPACpyridin-2-ylmethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)OCc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN2O4/c1-16-21(14-24(29)32-15-19-5-3-4-12-27-19)22-13-20(31-2)10-11-23(22)28(16)25(30)17-6-8-18(26)9-7-17/h3-13H,14-15H2,1-2H3
InChIKeyNMHGVEGJXXLKRN-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.98
Rot. Bonds6

About pyridin-2-ylmethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

pyridin-2-ylmethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 1292608) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is pyridin-2-ylmethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
PubChem CID1292608
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Namepyridin-2-ylmethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)OCc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN2O4/c1-16-21(14-24(29)32-15-19-5-3-4-12-27-19)22-13-20(31-2)10-11-23(22)28(16)25(30)17-6-8-18(26)9-7-17/h3-13H,14-15H2,1-2H3
InChIKeyNMHGVEGJXXLKRN-UHFFFAOYSA-N
XLogP4.98
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze pyridin-2-ylmethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The IUPAC name of pyridin-2-ylmethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 1292608) is pyridin-2-ylmethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for pyridin-2-ylmethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The canonical SMILES for pyridin-2-ylmethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is COc1ccc2c(c1)c(CC(=O)OCc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of pyridin-2-ylmethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The InChIKey is NMHGVEGJXXLKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-16-21(14-24(29)32-15-19-5-3-4-12-27-19)22-13-20(31-2)10-11-23(22)28(16)25(30)17-6-8-18(26)9-7-17/h3-13H,14-15H2,1-2H3.
What are the key properties of pyridin-2-ylmethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
pyridin-2-ylmethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 448.91 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 1292608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).