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

C20H23ClN2O5 — CID 71462528

IUPAC3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoic acid;hydrochloride
SMILESCOc1ccc(N(C)C(=O)Oc2cccc3c2C(CCC(=O)O)CN3)cc1.Cl
InChIInChI=1S/C20H22N2O5.ClH/c1-22(14-7-9-15(26-2)10-8-14)20(25)27-17-5-3-4-16-19(17)13(12-21-16)6-11-18(23)24;/h3-5,7-10,13,21H,6,11-12H2,1-2H3,(H,23,24);1H
InChIKeyIHGPZNUGINMIFO-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.13
Rot. Bonds6

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

3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoic acid;hydrochloride (PubChem CID 71462528) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoic acid;hydrochloride
PubChem CID71462528
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Name3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoic acid;hydrochloride
SMILESCOc1ccc(N(C)C(=O)Oc2cccc3c2C(CCC(=O)O)CN3)cc1.Cl
InChIInChI=1S/C20H22N2O5.ClH/c1-22(14-7-9-15(26-2)10-8-14)20(25)27-17-5-3-4-16-19(17)13(12-21-16)6-11-18(23)24;/h3-5,7-10,13,21H,6,11-12H2,1-2H3,(H,23,24);1H
InChIKeyIHGPZNUGINMIFO-UHFFFAOYSA-N
XLogP4.13
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoic acid;hydrochloride (CID 71462528) is 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoic acid;hydrochloride is COc1ccc(N(C)C(=O)Oc2cccc3c2C(CCC(=O)O)CN3)cc1.Cl.
What is the InChIKey of 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoic acid;hydrochloride?
The InChIKey is IHGPZNUGINMIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5.ClH/c1-22(14-7-9-15(26-2)10-8-14)20(25)27-17-5-3-4-16-19(17)13(12-21-16)6-11-18(23)24;/h3-5,7-10,13,21H,6,11-12H2,1-2H3,(H,23,24);1H.
What are the key properties of 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoic acid;hydrochloride?
3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoic acid;hydrochloride has a molecular weight of 406.87 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 71462528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).