1-(2,3,4,5-tetramethyl-7-octanoyl-1H-indol-6-yl)octan-1-one

C28H43NO2 — CID 141384102

IUPAC1-(2,3,4,5-tetramethyl-7-octanoyl-1H-indol-6-yl)octan-1-one
SMILESCCCCCCCC(=O)c1c(C)c(C)c2c(C)c(C)[nH]c2c1C(=O)CCCCCCC
InChIInChI=1S/C28H43NO2/c1-7-9-11-13-15-17-23(30)26-20(4)19(3)25-21(5)22(6)29-28(25)27(26)24(31)18-16-14-12-10-8-2/h29H,7-18H2,1-6H3
InChIKeyVXRTYZDTPYFCTF-UHFFFAOYSA-N
MW425.66 g/mol
LogP8.49
Rot. Bonds14

About 1-(2,3,4,5-tetramethyl-7-octanoyl-1H-indol-6-yl)octan-1-one

1-(2,3,4,5-tetramethyl-7-octanoyl-1H-indol-6-yl)octan-1-one (PubChem CID 141384102) has the molecular formula C28H43NO2 and a molecular weight of 425.66 g/mol. Its IUPAC name is 1-(2,3,4,5-tetramethyl-7-octanoyl-1H-indol-6-yl)octan-1-one.

Molecular Properties

Compound Name1-(2,3,4,5-tetramethyl-7-octanoyl-1H-indol-6-yl)octan-1-one
PubChem CID141384102
Molecular FormulaC28H43NO2
Molecular Weight425.66 g/mol
Exact Mass425.33
IUPAC Name1-(2,3,4,5-tetramethyl-7-octanoyl-1H-indol-6-yl)octan-1-one
SMILESCCCCCCCC(=O)c1c(C)c(C)c2c(C)c(C)[nH]c2c1C(=O)CCCCCCC
InChIInChI=1S/C28H43NO2/c1-7-9-11-13-15-17-23(30)26-20(4)19(3)25-21(5)22(6)29-28(25)27(26)24(31)18-16-14-12-10-8-2/h29H,7-18H2,1-6H3
InChIKeyVXRTYZDTPYFCTF-UHFFFAOYSA-N
XLogP8.49
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.66
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 65448747
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CID 11743609
1-(2-methyl-1H-indol-3-yl)nonan-1-one
CID 65449117
1-(2,6-dimethylphenyl)nonan-1-one
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1-(2-methyl-1H-indol-3-yl)pentan-1-one
CID 4682217
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CID 81157451
1-(2,4,5-trimethylphenyl)nonan-1-one
CID 112698850
1-(2,4,6-trifluorophenyl)hexan-1-one
CID 43160560
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
CID 44571474
1-(2,3,4,5,6-pentamethylphenyl)butan-1-one
CID 15579956
5-hexanoyl-2,3-dimethyl-1H-pyridin-4-one
CID 159429239

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5-tetramethyl-7-octanoyl-1H-indol-6-yl)octan-1-one?
The IUPAC name of 1-(2,3,4,5-tetramethyl-7-octanoyl-1H-indol-6-yl)octan-1-one (CID 141384102) is 1-(2,3,4,5-tetramethyl-7-octanoyl-1H-indol-6-yl)octan-1-one.
What is the SMILES notation for 1-(2,3,4,5-tetramethyl-7-octanoyl-1H-indol-6-yl)octan-1-one?
The canonical SMILES for 1-(2,3,4,5-tetramethyl-7-octanoyl-1H-indol-6-yl)octan-1-one is CCCCCCCC(=O)c1c(C)c(C)c2c(C)c(C)[nH]c2c1C(=O)CCCCCCC.
What is the InChIKey of 1-(2,3,4,5-tetramethyl-7-octanoyl-1H-indol-6-yl)octan-1-one?
The InChIKey is VXRTYZDTPYFCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO2/c1-7-9-11-13-15-17-23(30)26-20(4)19(3)25-21(5)22(6)29-28(25)27(26)24(31)18-16-14-12-10-8-2/h29H,7-18H2,1-6H3.
What are the key properties of 1-(2,3,4,5-tetramethyl-7-octanoyl-1H-indol-6-yl)octan-1-one?
1-(2,3,4,5-tetramethyl-7-octanoyl-1H-indol-6-yl)octan-1-one has a molecular weight of 425.66 g/mol, XLogP of 8.49, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5-tetramethyl-7-octanoyl-1H-indol-6-yl)octan-1-one is sourced from PubChem (CID 141384102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).