methyl 1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,3-dihydroindole-6-carboxylate

C17H23N3O3 — CID 90232268

IUPACmethyl 1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C(=O)CN1CCN[C@H](C)C1)CC2
InChIInChI=1S/C17H23N3O3/c1-12-10-19(8-6-18-12)11-16(21)20-7-5-13-3-4-14(9-15(13)20)17(22)23-2/h3-4,9,12,18H,5-8,10-11H2,1-2H3/t12-/m1/s1
InChIKeyPSLUVSXEUAMXRM-GFCCVEGCSA-N
MW317.39 g/mol
LogP0.66
Rot. Bonds3

About methyl 1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,3-dihydroindole-6-carboxylate

methyl 1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,3-dihydroindole-6-carboxylate (PubChem CID 90232268) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl 1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,3-dihydroindole-6-carboxylate
PubChem CID90232268
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Namemethyl 1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C(=O)CN1CCN[C@H](C)C1)CC2
InChIInChI=1S/C17H23N3O3/c1-12-10-19(8-6-18-12)11-16(21)20-7-5-13-3-4-14(9-15(13)20)17(22)23-2/h3-4,9,12,18H,5-8,10-11H2,1-2H3/t12-/m1/s1
InChIKeyPSLUVSXEUAMXRM-GFCCVEGCSA-N
XLogP0.66
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,3-dihydroindole-6-carboxylate?
The IUPAC name of methyl 1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,3-dihydroindole-6-carboxylate (CID 90232268) is methyl 1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,3-dihydroindole-6-carboxylate.
What is the SMILES notation for methyl 1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,3-dihydroindole-6-carboxylate?
The canonical SMILES for methyl 1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)N(C(=O)CN1CCN[C@H](C)C1)CC2.
What is the InChIKey of methyl 1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,3-dihydroindole-6-carboxylate?
The InChIKey is PSLUVSXEUAMXRM-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-12-10-19(8-6-18-12)11-16(21)20-7-5-13-3-4-14(9-15(13)20)17(22)23-2/h3-4,9,12,18H,5-8,10-11H2,1-2H3/t12-/m1/s1.
What are the key properties of methyl 1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,3-dihydroindole-6-carboxylate?
methyl 1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,3-dihydroindole-6-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 90232268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).