methyl 2-acetamido-3-(1-methylindol-3-yl)(1,2-13C2)heptanoate

C19H26N2O3 — CID 10914557

IUPACmethyl 2-acetamido-3-(1-methylindol-3-yl)(1,2-13C2)heptanoate
SMILESCCCCC(c1cn(C)c2ccccc12)[13CH](NC(C)=O)[13C](=O)OC
InChIInChI=1S/C19H26N2O3/c1-5-6-9-15(18(19(23)24-4)20-13(2)22)16-12-21(3)17-11-8-7-10-14(16)17/h7-8,10-12,15,18H,5-6,9H2,1-4H3,(H,20,22)/i18+1,19+1
InChIKeyMLKUJXNDVWFTBB-DKKWJPBBSA-N
MW332.41 g/mol
LogP3.13
Rot. Bonds7

About methyl 2-acetamido-3-(1-methylindol-3-yl)(1,2-13C2)heptanoate

methyl 2-acetamido-3-(1-methylindol-3-yl)(1,2-13C2)heptanoate (PubChem CID 10914557) has the molecular formula C19H26N2O3 and a molecular weight of 332.41 g/mol. Its IUPAC name is methyl 2-acetamido-3-(1-methylindol-3-yl)(1,2-13C2)heptanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(1-methylindol-3-yl)(1,2-13C2)heptanoate
PubChem CID10914557
Molecular FormulaC19H26N2O3
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Namemethyl 2-acetamido-3-(1-methylindol-3-yl)(1,2-13C2)heptanoate
SMILESCCCCC(c1cn(C)c2ccccc12)[13CH](NC(C)=O)[13C](=O)OC
InChIInChI=1S/C19H26N2O3/c1-5-6-9-15(18(19(23)24-4)20-13(2)22)16-12-21(3)17-11-8-7-10-14(16)17/h7-8,10-12,15,18H,5-6,9H2,1-4H3,(H,20,22)/i18+1,19+1
InChIKeyMLKUJXNDVWFTBB-DKKWJPBBSA-N
XLogP3.13
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(1-methylindol-3-yl)(1,2-13C2)heptanoate?
The IUPAC name of methyl 2-acetamido-3-(1-methylindol-3-yl)(1,2-13C2)heptanoate (CID 10914557) is methyl 2-acetamido-3-(1-methylindol-3-yl)(1,2-13C2)heptanoate.
What is the SMILES notation for methyl 2-acetamido-3-(1-methylindol-3-yl)(1,2-13C2)heptanoate?
The canonical SMILES for methyl 2-acetamido-3-(1-methylindol-3-yl)(1,2-13C2)heptanoate is CCCCC(c1cn(C)c2ccccc12)[13CH](NC(C)=O)[13C](=O)OC.
What is the InChIKey of methyl 2-acetamido-3-(1-methylindol-3-yl)(1,2-13C2)heptanoate?
The InChIKey is MLKUJXNDVWFTBB-DKKWJPBBSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-5-6-9-15(18(19(23)24-4)20-13(2)22)16-12-21(3)17-11-8-7-10-14(16)17/h7-8,10-12,15,18H,5-6,9H2,1-4H3,(H,20,22)/i18+1,19+1.
What are the key properties of methyl 2-acetamido-3-(1-methylindol-3-yl)(1,2-13C2)heptanoate?
methyl 2-acetamido-3-(1-methylindol-3-yl)(1,2-13C2)heptanoate has a molecular weight of 332.41 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(1-methylindol-3-yl)(1,2-13C2)heptanoate is sourced from PubChem (CID 10914557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).