2-(5,7-diethyl-1,2,4,6-tetrahydrooxepino[4,5-b]indol-5-yl)acetic acid

C18H23NO3 — CID 143265884

IUPAC2-(5,7-diethyl-1,2,4,6-tetrahydrooxepino[4,5-b]indol-5-yl)acetic acid
SMILESCCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)COCC3
InChIInChI=1S/C18H23NO3/c1-3-12-6-5-7-13-14-8-9-22-11-18(4-2,10-15(20)21)17(14)19-16(12)13/h5-7,19H,3-4,8-11H2,1-2H3,(H,20,21)
InChIKeyGDGBJPMFTFBLKM-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.43
Rot. Bonds4

About 2-(5,7-diethyl-1,2,4,6-tetrahydrooxepino[4,5-b]indol-5-yl)acetic acid

2-(5,7-diethyl-1,2,4,6-tetrahydrooxepino[4,5-b]indol-5-yl)acetic acid (PubChem CID 143265884) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-(5,7-diethyl-1,2,4,6-tetrahydrooxepino[4,5-b]indol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(5,7-diethyl-1,2,4,6-tetrahydrooxepino[4,5-b]indol-5-yl)acetic acid
PubChem CID143265884
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name2-(5,7-diethyl-1,2,4,6-tetrahydrooxepino[4,5-b]indol-5-yl)acetic acid
SMILESCCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)COCC3
InChIInChI=1S/C18H23NO3/c1-3-12-6-5-7-13-14-8-9-22-11-18(4-2,10-15(20)21)17(14)19-16(12)13/h5-7,19H,3-4,8-11H2,1-2H3,(H,20,21)
InChIKeyGDGBJPMFTFBLKM-UHFFFAOYSA-N
XLogP3.43
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
CID 688461
sodium;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;hydride
CID 173052364
2-[(4E)-1,8-diethyl-4-hydroxyimino-3,9-dihydro-2H-carbazol-1-yl]acetic acid
CID 135786496
2-[(10R,13S)-6-ethyl-8-azatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraen-10-yl]acetic acid
CID 14302239
2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol
CID 10967690
8-ethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-carboxylic acid
CID 69197395
2-(4-ethenyl-1,8-diethyl-2,3,4,9-tetrahydrocarbazol-1-yl)acetic acid
CID 14201440
2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
CID 11466560
pentyl 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
CID 42613324
2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethyl butanoate
CID 25198887
2-(8-ethyl-1-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)ethanol
CID 11277657
2-[1-ethyl-8-(2-methyl-2-nitrosopropanoyl)-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid
CID 18710684

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-diethyl-1,2,4,6-tetrahydrooxepino[4,5-b]indol-5-yl)acetic acid?
The IUPAC name of 2-(5,7-diethyl-1,2,4,6-tetrahydrooxepino[4,5-b]indol-5-yl)acetic acid (CID 143265884) is 2-(5,7-diethyl-1,2,4,6-tetrahydrooxepino[4,5-b]indol-5-yl)acetic acid.
What is the SMILES notation for 2-(5,7-diethyl-1,2,4,6-tetrahydrooxepino[4,5-b]indol-5-yl)acetic acid?
The canonical SMILES for 2-(5,7-diethyl-1,2,4,6-tetrahydrooxepino[4,5-b]indol-5-yl)acetic acid is CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)COCC3.
What is the InChIKey of 2-(5,7-diethyl-1,2,4,6-tetrahydrooxepino[4,5-b]indol-5-yl)acetic acid?
The InChIKey is GDGBJPMFTFBLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-12-6-5-7-13-14-8-9-22-11-18(4-2,10-15(20)21)17(14)19-16(12)13/h5-7,19H,3-4,8-11H2,1-2H3,(H,20,21).
What are the key properties of 2-(5,7-diethyl-1,2,4,6-tetrahydrooxepino[4,5-b]indol-5-yl)acetic acid?
2-(5,7-diethyl-1,2,4,6-tetrahydrooxepino[4,5-b]indol-5-yl)acetic acid has a molecular weight of 301.39 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-diethyl-1,2,4,6-tetrahydrooxepino[4,5-b]indol-5-yl)acetic acid is sourced from PubChem (CID 143265884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).