methyl 2-[3-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]phenoxy]acetate;hydrochloride

C19H27ClN2O4 — CID 119325626

IUPACmethyl 2-[3-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]phenoxy]acetate;hydrochloride
SMILESCOC(=O)COc1cccc(CNC(=O)C2CC3CCCCC3N2)c1.Cl
InChIInChI=1S/C19H26N2O4.ClH/c1-24-18(22)12-25-15-7-4-5-13(9-15)11-20-19(23)17-10-14-6-2-3-8-16(14)21-17;/h4-5,7,9,14,16-17,21H,2-3,6,8,10-12H2,1H3,(H,20,23);1H
InChIKeyCABFERJAJGUWKM-UHFFFAOYSA-N
MW382.89 g/mol
LogP2.20
Rot. Bonds6

About methyl 2-[3-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]phenoxy]acetate;hydrochloride

methyl 2-[3-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]phenoxy]acetate;hydrochloride (PubChem CID 119325626) has the molecular formula C19H27ClN2O4 and a molecular weight of 382.89 g/mol. Its IUPAC name is methyl 2-[3-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]phenoxy]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[3-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]phenoxy]acetate;hydrochloride
PubChem CID119325626
Molecular FormulaC19H27ClN2O4
Molecular Weight382.89 g/mol
Exact Mass382.17
IUPAC Namemethyl 2-[3-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]phenoxy]acetate;hydrochloride
SMILESCOC(=O)COc1cccc(CNC(=O)C2CC3CCCCC3N2)c1.Cl
InChIInChI=1S/C19H26N2O4.ClH/c1-24-18(22)12-25-15-7-4-5-13(9-15)11-20-19(23)17-10-14-6-2-3-8-16(14)21-17;/h4-5,7,9,14,16-17,21H,2-3,6,8,10-12H2,1H3,(H,20,23);1H
InChIKeyCABFERJAJGUWKM-UHFFFAOYSA-N
XLogP2.20
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]phenoxy]acetate;hydrochloride with MolForge

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Related Compounds

N-[(3-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119284495
methyl 2-[3-[(piperidine-2-carbonylamino)methyl]phenoxy]acetate
CID 119325625
methyl 2-[3-[(pyrrolidine-2-carbonylamino)methyl]phenoxy]acetate;hydrochloride
CID 119325642
N-[[3-(hydroxymethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103796363
N-[(3-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43515239
methyl 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)phenoxy]acetate;hydrochloride
CID 119283536
N-[(3-sulfamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119293676
N-[[3-(propylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119287350
methyl 2-[3-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]phenoxy]acetate
CID 119787113
N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119847897
N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119300488
N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119870344

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]phenoxy]acetate;hydrochloride?
The IUPAC name of methyl 2-[3-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]phenoxy]acetate;hydrochloride (CID 119325626) is methyl 2-[3-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]phenoxy]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[3-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]phenoxy]acetate;hydrochloride?
The canonical SMILES for methyl 2-[3-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]phenoxy]acetate;hydrochloride is COC(=O)COc1cccc(CNC(=O)C2CC3CCCCC3N2)c1.Cl.
What is the InChIKey of methyl 2-[3-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]phenoxy]acetate;hydrochloride?
The InChIKey is CABFERJAJGUWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4.ClH/c1-24-18(22)12-25-15-7-4-5-13(9-15)11-20-19(23)17-10-14-6-2-3-8-16(14)21-17;/h4-5,7,9,14,16-17,21H,2-3,6,8,10-12H2,1H3,(H,20,23);1H.
What are the key properties of methyl 2-[3-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]phenoxy]acetate;hydrochloride?
methyl 2-[3-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]phenoxy]acetate;hydrochloride has a molecular weight of 382.89 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]phenoxy]acetate;hydrochloride is sourced from PubChem (CID 119325626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).