methyl 2-[2,3-dihydro-1H-indol-7-ylmethyl-[(3,5-dimethoxyphenyl)methyl]amino]acetate;hydrochloride

C21H27ClN2O4 — CID 120848006

IUPACmethyl 2-[2,3-dihydro-1H-indol-7-ylmethyl-[(3,5-dimethoxyphenyl)methyl]amino]acetate;hydrochloride
SMILESCOC(=O)CN(Cc1cc(OC)cc(OC)c1)Cc1cccc2c1NCC2.Cl
InChIInChI=1S/C21H26N2O4.ClH/c1-25-18-9-15(10-19(11-18)26-2)12-23(14-20(24)27-3)13-17-6-4-5-16-7-8-22-21(16)17;/h4-6,9-11,22H,7-8,12-14H2,1-3H3;1H
InChIKeyRAVHNFAZCPOOFC-UHFFFAOYSA-N
MW406.91 g/mol
LogP3.27
Rot. Bonds8

About methyl 2-[2,3-dihydro-1H-indol-7-ylmethyl-[(3,5-dimethoxyphenyl)methyl]amino]acetate;hydrochloride

methyl 2-[2,3-dihydro-1H-indol-7-ylmethyl-[(3,5-dimethoxyphenyl)methyl]amino]acetate;hydrochloride (PubChem CID 120848006) has the molecular formula C21H27ClN2O4 and a molecular weight of 406.91 g/mol. Its IUPAC name is methyl 2-[2,3-dihydro-1H-indol-7-ylmethyl-[(3,5-dimethoxyphenyl)methyl]amino]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[2,3-dihydro-1H-indol-7-ylmethyl-[(3,5-dimethoxyphenyl)methyl]amino]acetate;hydrochloride
PubChem CID120848006
Molecular FormulaC21H27ClN2O4
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Namemethyl 2-[2,3-dihydro-1H-indol-7-ylmethyl-[(3,5-dimethoxyphenyl)methyl]amino]acetate;hydrochloride
SMILESCOC(=O)CN(Cc1cc(OC)cc(OC)c1)Cc1cccc2c1NCC2.Cl
InChIInChI=1S/C21H26N2O4.ClH/c1-25-18-9-15(10-19(11-18)26-2)12-23(14-20(24)27-3)13-17-6-4-5-16-7-8-22-21(16)17;/h4-6,9-11,22H,7-8,12-14H2,1-3H3;1H
InChIKeyRAVHNFAZCPOOFC-UHFFFAOYSA-N
XLogP3.27
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(2,3-difluorophenyl)methyl-[(3,5-dimethoxyphenyl)methyl]amino]acetate
CID 47548923
methyl 2-[(5-chloroquinolin-8-yl)methyl-[(3,5-dimethoxyphenyl)methyl]amino]acetate
CID 60585076
methyl 2-[[2-[benzyl(ethyl)amino]-2-oxoethyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate
CID 47548926
2-[2,3-dihydro-1H-indol-7-ylmethyl(ethyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 120847394
N-(2,3-dihydro-1H-indol-7-ylmethyl)-N-ethyl-2,2-difluoroethanamine;hydrochloride
CID 120849154
N-(2,3-dihydro-1H-indol-7-ylmethyl)-3,4-dimethoxyaniline
CID 80650262
N-(2-bromophenyl)-2-[2,3-dihydro-1H-indol-7-ylmethyl(methyl)amino]acetamide
CID 120847738
(1R)-N-(2,3-dihydro-1H-indol-7-ylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 81382251
methyl 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate
CID 47548905
methyl 2-[benzyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetate
CID 60565339
1-(4-chlorophenyl)-N-(2,3-dihydro-1H-indol-7-ylmethyl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine;hydrochloride
CID 120851953
N-(2,3-dihydro-1H-indol-7-ylmethyl)-2-methoxy-N-[(2-methylpyrazol-3-yl)methyl]ethanamine;hydrochloride
CID 120849581

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,3-dihydro-1H-indol-7-ylmethyl-[(3,5-dimethoxyphenyl)methyl]amino]acetate;hydrochloride?
The IUPAC name of methyl 2-[2,3-dihydro-1H-indol-7-ylmethyl-[(3,5-dimethoxyphenyl)methyl]amino]acetate;hydrochloride (CID 120848006) is methyl 2-[2,3-dihydro-1H-indol-7-ylmethyl-[(3,5-dimethoxyphenyl)methyl]amino]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[2,3-dihydro-1H-indol-7-ylmethyl-[(3,5-dimethoxyphenyl)methyl]amino]acetate;hydrochloride?
The canonical SMILES for methyl 2-[2,3-dihydro-1H-indol-7-ylmethyl-[(3,5-dimethoxyphenyl)methyl]amino]acetate;hydrochloride is COC(=O)CN(Cc1cc(OC)cc(OC)c1)Cc1cccc2c1NCC2.Cl.
What is the InChIKey of methyl 2-[2,3-dihydro-1H-indol-7-ylmethyl-[(3,5-dimethoxyphenyl)methyl]amino]acetate;hydrochloride?
The InChIKey is RAVHNFAZCPOOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4.ClH/c1-25-18-9-15(10-19(11-18)26-2)12-23(14-20(24)27-3)13-17-6-4-5-16-7-8-22-21(16)17;/h4-6,9-11,22H,7-8,12-14H2,1-3H3;1H.
What are the key properties of methyl 2-[2,3-dihydro-1H-indol-7-ylmethyl-[(3,5-dimethoxyphenyl)methyl]amino]acetate;hydrochloride?
methyl 2-[2,3-dihydro-1H-indol-7-ylmethyl-[(3,5-dimethoxyphenyl)methyl]amino]acetate;hydrochloride has a molecular weight of 406.91 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,3-dihydro-1H-indol-7-ylmethyl-[(3,5-dimethoxyphenyl)methyl]amino]acetate;hydrochloride is sourced from PubChem (CID 120848006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).