methyl 2-[7-[benzyl(methyl)amino]-3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate

C23H25ClN2O2 — CID 70873628

IUPACmethyl 2-[7-[benzyl(methyl)amino]-3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate
SMILESCOC(=O)Cc1c2n(c3cc(Cl)ccc13)CC(N(C)Cc1ccccc1)CC2
InChIInChI=1S/C23H25ClN2O2/c1-25(14-16-6-4-3-5-7-16)18-9-11-21-20(13-23(27)28-2)19-10-8-17(24)12-22(19)26(21)15-18/h3-8,10,12,18H,9,11,13-15H2,1-2H3
InChIKeyGLSYMMUIHMHBLL-UHFFFAOYSA-N
MW396.92 g/mol
LogP4.46
Rot. Bonds5

About methyl 2-[7-[benzyl(methyl)amino]-3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate

methyl 2-[7-[benzyl(methyl)amino]-3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate (PubChem CID 70873628) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is methyl 2-[7-[benzyl(methyl)amino]-3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-[benzyl(methyl)amino]-3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate
PubChem CID70873628
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Namemethyl 2-[7-[benzyl(methyl)amino]-3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate
SMILESCOC(=O)Cc1c2n(c3cc(Cl)ccc13)CC(N(C)Cc1ccccc1)CC2
InChIInChI=1S/C23H25ClN2O2/c1-25(14-16-6-4-3-5-7-16)18-9-11-21-20(13-23(27)28-2)19-10-8-17(24)12-22(19)26(21)15-18/h3-8,10,12,18H,9,11,13-15H2,1-2H3
InChIKeyGLSYMMUIHMHBLL-UHFFFAOYSA-N
XLogP4.46
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-[benzyl(methyl)amino]-3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate?
The IUPAC name of methyl 2-[7-[benzyl(methyl)amino]-3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate (CID 70873628) is methyl 2-[7-[benzyl(methyl)amino]-3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate.
What is the SMILES notation for methyl 2-[7-[benzyl(methyl)amino]-3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate?
The canonical SMILES for methyl 2-[7-[benzyl(methyl)amino]-3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate is COC(=O)Cc1c2n(c3cc(Cl)ccc13)CC(N(C)Cc1ccccc1)CC2.
What is the InChIKey of methyl 2-[7-[benzyl(methyl)amino]-3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate?
The InChIKey is GLSYMMUIHMHBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c1-25(14-16-6-4-3-5-7-16)18-9-11-21-20(13-23(27)28-2)19-10-8-17(24)12-22(19)26(21)15-18/h3-8,10,12,18H,9,11,13-15H2,1-2H3.
What are the key properties of methyl 2-[7-[benzyl(methyl)amino]-3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate?
methyl 2-[7-[benzyl(methyl)amino]-3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate has a molecular weight of 396.92 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-[benzyl(methyl)amino]-3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate is sourced from PubChem (CID 70873628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).