methyl 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride

C21H25ClN2O5 — CID 71455369

IUPACmethyl 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride
SMILESCOC(=O)CCC1CNc2cccc(OC(=O)N(C)c3ccc(OC)cc3)c21.Cl
InChIInChI=1S/C21H24N2O5.ClH/c1-23(15-8-10-16(26-2)11-9-15)21(25)28-18-6-4-5-17-20(18)14(13-22-17)7-12-19(24)27-3;/h4-6,8-11,14,22H,7,12-13H2,1-3H3;1H
InChIKeyBQVYQYLLSTYSJW-UHFFFAOYSA-N
MW420.89 g/mol
LogP4.21
Rot. Bonds6

About methyl 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride

methyl 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride (PubChem CID 71455369) has the molecular formula C21H25ClN2O5 and a molecular weight of 420.89 g/mol. Its IUPAC name is methyl 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride
PubChem CID71455369
Molecular FormulaC21H25ClN2O5
Molecular Weight420.89 g/mol
Exact Mass420.15
IUPAC Namemethyl 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride
SMILESCOC(=O)CCC1CNc2cccc(OC(=O)N(C)c3ccc(OC)cc3)c21.Cl
InChIInChI=1S/C21H24N2O5.ClH/c1-23(15-8-10-16(26-2)11-9-15)21(25)28-18-6-4-5-17-20(18)14(13-22-17)7-12-19(24)27-3;/h4-6,8-11,14,22H,7,12-13H2,1-3H3;1H
InChIKeyBQVYQYLLSTYSJW-UHFFFAOYSA-N
XLogP4.21
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride with MolForge

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Related Compounds

3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride
CID 71455373
[3-(2-aminoethyl)-2,3-dihydro-1H-indol-4-yl] N-ethyl-N-methylcarbamate
CID 71450003
ethyl 3-[(3R)-5-methoxy-2,3-dihydro-1H-indol-3-yl]propanoate
CID 23652761
4-methoxy-2,3-dihydro-1H-indole-3-carboxylic acid
CID 82277350
3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-indole
CID 22037969
(4-methoxyphenyl)-methylcarbamic acid
CID 22047987
methyl 4-[methyl(1,2,3,4-tetrahydroquinoline-3-carbonyl)amino]butanoate
CID 106901292
methyl 3-[(4-methoxybenzoyl)-methylamino]propanoate
CID 54980118
1-(4-methoxyphenyl)-1,3-dimethylurea
CID 116655338
[3-(3-aminopropyl)-2,3-dihydro-1H-indol-6-yl] N-ethyl-N-methylcarbamate;dihydrochloride
CID 86294805
N-(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoxaline-2-carboxamide
CID 107355881
2-(2,3-dihydro-1H-indol-3-yl)-1-(2-methoxyphenyl)ethanone
CID 116593595

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride (CID 71455369) is methyl 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride is COC(=O)CCC1CNc2cccc(OC(=O)N(C)c3ccc(OC)cc3)c21.Cl.
What is the InChIKey of methyl 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride?
The InChIKey is BQVYQYLLSTYSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5.ClH/c1-23(15-8-10-16(26-2)11-9-15)21(25)28-18-6-4-5-17-20(18)14(13-22-17)7-12-19(24)27-3;/h4-6,8-11,14,22H,7,12-13H2,1-3H3;1H.
What are the key properties of methyl 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride?
methyl 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride has a molecular weight of 420.89 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride is sourced from PubChem (CID 71455369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).