methyl 3-[6-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoate;hydrochloride

C22H27ClN2O5 — CID 71449996

IUPACmethyl 3-[6-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoate;hydrochloride
SMILESCOC(=O)CCC1CN(C)c2cc(OC(=O)N(C)c3ccc(OC)cc3)ccc21.Cl
InChIInChI=1S/C22H26N2O5.ClH/c1-23-14-15(5-12-21(25)28-4)19-11-10-18(13-20(19)23)29-22(26)24(2)16-6-8-17(27-3)9-7-16;/h6-11,13,15H,5,12,14H2,1-4H3;1H
InChIKeyVNWPCFUKISXMLC-UHFFFAOYSA-N
MW434.92 g/mol
LogP4.24
Rot. Bonds6

About methyl 3-[6-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoate;hydrochloride

methyl 3-[6-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoate;hydrochloride (PubChem CID 71449996) has the molecular formula C22H27ClN2O5 and a molecular weight of 434.92 g/mol. Its IUPAC name is methyl 3-[6-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[6-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoate;hydrochloride
PubChem CID71449996
Molecular FormulaC22H27ClN2O5
Molecular Weight434.92 g/mol
Exact Mass434.16
IUPAC Namemethyl 3-[6-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoate;hydrochloride
SMILESCOC(=O)CCC1CN(C)c2cc(OC(=O)N(C)c3ccc(OC)cc3)ccc21.Cl
InChIInChI=1S/C22H26N2O5.ClH/c1-23-14-15(5-12-21(25)28-4)19-11-10-18(13-20(19)23)29-22(26)24(2)16-6-8-17(27-3)9-7-16;/h6-11,13,15H,5,12,14H2,1-4H3;1H
InChIKeyVNWPCFUKISXMLC-UHFFFAOYSA-N
XLogP4.24
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[6-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoate;hydrochloride (CID 71449996) is methyl 3-[6-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[6-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[6-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoate;hydrochloride is COC(=O)CCC1CN(C)c2cc(OC(=O)N(C)c3ccc(OC)cc3)ccc21.Cl.
What is the InChIKey of methyl 3-[6-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoate;hydrochloride?
The InChIKey is VNWPCFUKISXMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5.ClH/c1-23-14-15(5-12-21(25)28-4)19-11-10-18(13-20(19)23)29-22(26)24(2)16-6-8-17(27-3)9-7-16;/h6-11,13,15H,5,12,14H2,1-4H3;1H.
What are the key properties of methyl 3-[6-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoate;hydrochloride?
methyl 3-[6-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoate;hydrochloride has a molecular weight of 434.92 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoate;hydrochloride is sourced from PubChem (CID 71449996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).