methyl 3-[6-[butyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride

C18H27ClN2O4 — CID 71455375

IUPACmethyl 3-[6-[butyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride
SMILESCCCCN(C)C(=O)Oc1ccc2c(c1)NCC2CCC(=O)OC.Cl
InChIInChI=1S/C18H26N2O4.ClH/c1-4-5-10-20(2)18(22)24-14-7-8-15-13(6-9-17(21)23-3)12-19-16(15)11-14;/h7-8,11,13,19H,4-6,9-10,12H2,1-3H3;1H
InChIKeyZIVDFTFIOOCRJA-UHFFFAOYSA-N
MW370.88 g/mol
LogP3.80
Rot. Bonds7

About methyl 3-[6-[butyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride

methyl 3-[6-[butyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride (PubChem CID 71455375) has the molecular formula C18H27ClN2O4 and a molecular weight of 370.88 g/mol. Its IUPAC name is methyl 3-[6-[butyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[6-[butyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride
PubChem CID71455375
Molecular FormulaC18H27ClN2O4
Molecular Weight370.88 g/mol
Exact Mass370.17
IUPAC Namemethyl 3-[6-[butyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride
SMILESCCCCN(C)C(=O)Oc1ccc2c(c1)NCC2CCC(=O)OC.Cl
InChIInChI=1S/C18H26N2O4.ClH/c1-4-5-10-20(2)18(22)24-14-7-8-15-13(6-9-17(21)23-3)12-19-16(15)11-14;/h7-8,11,13,19H,4-6,9-10,12H2,1-3H3;1H
InChIKeyZIVDFTFIOOCRJA-UHFFFAOYSA-N
XLogP3.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[butyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[6-[butyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride (CID 71455375) is methyl 3-[6-[butyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[6-[butyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[6-[butyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride is CCCCN(C)C(=O)Oc1ccc2c(c1)NCC2CCC(=O)OC.Cl.
What is the InChIKey of methyl 3-[6-[butyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride?
The InChIKey is ZIVDFTFIOOCRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4.ClH/c1-4-5-10-20(2)18(22)24-14-7-8-15-13(6-9-17(21)23-3)12-19-16(15)11-14;/h7-8,11,13,19H,4-6,9-10,12H2,1-3H3;1H.
What are the key properties of methyl 3-[6-[butyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride?
methyl 3-[6-[butyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride has a molecular weight of 370.88 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[butyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride is sourced from PubChem (CID 71455375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).