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

C18H25ClN2O4 — CID 119283536

IUPACmethyl 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)phenoxy]acetate;hydrochloride
SMILESCOC(=O)COc1ccc(NC(=O)C2CC3CCCCC3N2)cc1.Cl
InChIInChI=1S/C18H24N2O4.ClH/c1-23-17(21)11-24-14-8-6-13(7-9-14)19-18(22)16-10-12-4-2-3-5-15(12)20-16;/h6-9,12,15-16,20H,2-5,10-11H2,1H3,(H,19,22);1H
InChIKeyJNISHKDTYDTZLY-UHFFFAOYSA-N
MW368.86 g/mol
LogP2.52
Rot. Bonds5

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

methyl 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)phenoxy]acetate;hydrochloride (PubChem CID 119283536) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is methyl 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)phenoxy]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)phenoxy]acetate;hydrochloride
PubChem CID119283536
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Namemethyl 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)phenoxy]acetate;hydrochloride
SMILESCOC(=O)COc1ccc(NC(=O)C2CC3CCCCC3N2)cc1.Cl
InChIInChI=1S/C18H24N2O4.ClH/c1-23-17(21)11-24-14-8-6-13(7-9-14)19-18(22)16-10-12-4-2-3-5-15(12)20-16;/h6-9,12,15-16,20H,2-5,10-11H2,1H3,(H,19,22);1H
InChIKeyJNISHKDTYDTZLY-UHFFFAOYSA-N
XLogP2.52
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[4-(2,2,2-trifluoroethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119276081
methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoate
CID 119262165
N-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119322894
N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119885308
methyl 2-[3-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]phenoxy]acetate;hydrochloride
CID 119325626
N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119289352
N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119286914
N-[4-(phenylcarbamoylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119277181
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119284984
N-(4-bromo-3-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119290156
N-(3-chloro-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119263900
N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119328499

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)phenoxy]acetate;hydrochloride?
The IUPAC name of methyl 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)phenoxy]acetate;hydrochloride (CID 119283536) is methyl 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)phenoxy]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)phenoxy]acetate;hydrochloride?
The canonical SMILES for methyl 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)phenoxy]acetate;hydrochloride is COC(=O)COc1ccc(NC(=O)C2CC3CCCCC3N2)cc1.Cl.
What is the InChIKey of methyl 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)phenoxy]acetate;hydrochloride?
The InChIKey is JNISHKDTYDTZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4.ClH/c1-23-17(21)11-24-14-8-6-13(7-9-14)19-18(22)16-10-12-4-2-3-5-15(12)20-16;/h6-9,12,15-16,20H,2-5,10-11H2,1H3,(H,19,22);1H.
What are the key properties of methyl 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)phenoxy]acetate;hydrochloride?
methyl 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)phenoxy]acetate;hydrochloride has a molecular weight of 368.86 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)phenoxy]acetate;hydrochloride is sourced from PubChem (CID 119283536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).