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

C21H25ClN2O5 — CID 71455373

IUPAC3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride
SMILESCOc1ccc(N(C)C(=O)Oc2cccc3c2C(CCC(=O)O)CN3C)cc1.Cl
InChIInChI=1S/C21H24N2O5.ClH/c1-22-13-14(7-12-19(24)25)20-17(22)5-4-6-18(20)28-21(26)23(2)15-8-10-16(27-3)11-9-15;/h4-6,8-11,14H,7,12-13H2,1-3H3,(H,24,25);1H
InChIKeyNUDQAAISKJHVOJ-UHFFFAOYSA-N
MW420.89 g/mol
LogP4.15
Rot. Bonds6

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

3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride (PubChem CID 71455373) has the molecular formula C21H25ClN2O5 and a molecular weight of 420.89 g/mol. Its IUPAC name is 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride
PubChem CID71455373
Molecular FormulaC21H25ClN2O5
Molecular Weight420.89 g/mol
Exact Mass420.15
IUPAC Name3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride
SMILESCOc1ccc(N(C)C(=O)Oc2cccc3c2C(CCC(=O)O)CN3C)cc1.Cl
InChIInChI=1S/C21H24N2O5.ClH/c1-22-13-14(7-12-19(24)25)20-17(22)5-4-6-18(20)28-21(26)23(2)15-8-10-16(27-3)11-9-15;/h4-6,8-11,14H,7,12-13H2,1-3H3,(H,24,25);1H
InChIKeyNUDQAAISKJHVOJ-UHFFFAOYSA-N
XLogP4.15
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride (CID 71455373) is 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride is COc1ccc(N(C)C(=O)Oc2cccc3c2C(CCC(=O)O)CN3C)cc1.Cl.
What is the InChIKey of 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride?
The InChIKey is NUDQAAISKJHVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5.ClH/c1-22-13-14(7-12-19(24)25)20-17(22)5-4-6-18(20)28-21(26)23(2)15-8-10-16(27-3)11-9-15;/h4-6,8-11,14H,7,12-13H2,1-3H3,(H,24,25);1H.
What are the key properties of 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride?
3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride has a molecular weight of 420.89 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methoxyphenyl)-methylcarbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 71455373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).