methyl 3-undecanoyl-1H-indole-6-carboxylate

C21H29NO3 — CID 12799952

IUPACmethyl 3-undecanoyl-1H-indole-6-carboxylate
SMILESCCCCCCCCCCC(=O)c1c[nH]c2cc(C(=O)OC)ccc12
InChIInChI=1S/C21H29NO3/c1-3-4-5-6-7-8-9-10-11-20(23)18-15-22-19-14-16(21(24)25-2)12-13-17(18)19/h12-15,22H,3-11H2,1-2H3
InChIKeyXUOZVFZPEXPXSJ-UHFFFAOYSA-N
MW343.47 g/mol
LogP5.67
Rot. Bonds11

About methyl 3-undecanoyl-1H-indole-6-carboxylate

methyl 3-undecanoyl-1H-indole-6-carboxylate (PubChem CID 12799952) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is methyl 3-undecanoyl-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-undecanoyl-1H-indole-6-carboxylate
PubChem CID12799952
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Namemethyl 3-undecanoyl-1H-indole-6-carboxylate
SMILESCCCCCCCCCCC(=O)c1c[nH]c2cc(C(=O)OC)ccc12
InChIInChI=1S/C21H29NO3/c1-3-4-5-6-7-8-9-10-11-20(23)18-15-22-19-14-16(21(24)25-2)12-13-17(18)19/h12-15,22H,3-11H2,1-2H3
InChIKeyXUOZVFZPEXPXSJ-UHFFFAOYSA-N
XLogP5.67
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.47
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-methoxycarbonyl-1H-indole-3-carboxylic acid
CID 69186746
1-(6-chloro-1H-indol-3-yl)octan-1-one
CID 43341995
1-(6-chloro-1H-indol-3-yl)heptan-1-one
CID 114752147
methyl 3-(ethylcarbamoyl)-1H-indole-6-carboxylate
CID 91491470
methyl 3-ethyl-1H-indole-6-carboxylate
CID 22627226
methyl 4-nonanoylbenzoate
CID 70923237
1-(5-methoxy-1H-indol-3-yl)nonan-1-one
CID 65448551
1-(5-chloro-1H-indol-3-yl)octan-1-one
CID 63878518
1-(5-ethoxy-1H-indol-3-yl)heptan-1-one
CID 114752203
methyl 3-(2-ethylsulfanylacetyl)-1H-indole-5-carboxylate
CID 86802777
1-(7-ethyl-1H-indol-3-yl)octan-1-one
CID 43339303
6-ethyl-3-heptanoyl-1H-quinolin-4-one
CID 44561074

Frequently Asked Questions

What is the IUPAC name of methyl 3-undecanoyl-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-undecanoyl-1H-indole-6-carboxylate (CID 12799952) is methyl 3-undecanoyl-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-undecanoyl-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-undecanoyl-1H-indole-6-carboxylate is CCCCCCCCCCC(=O)c1c[nH]c2cc(C(=O)OC)ccc12.
What is the InChIKey of methyl 3-undecanoyl-1H-indole-6-carboxylate?
The InChIKey is XUOZVFZPEXPXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-3-4-5-6-7-8-9-10-11-20(23)18-15-22-19-14-16(21(24)25-2)12-13-17(18)19/h12-15,22H,3-11H2,1-2H3.
What are the key properties of methyl 3-undecanoyl-1H-indole-6-carboxylate?
methyl 3-undecanoyl-1H-indole-6-carboxylate has a molecular weight of 343.47 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-undecanoyl-1H-indole-6-carboxylate is sourced from PubChem (CID 12799952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).