2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethyl butanoate

C21H29NO3 — CID 25198887

IUPAC2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethyl butanoate
SMILESCCCC(=O)OCC[C@]1(CC)OCCc2c1[nH]c1c(CC)cccc21
InChIInChI=1S/C21H29NO3/c1-4-8-18(23)24-14-12-21(6-3)20-17(11-13-25-21)16-10-7-9-15(5-2)19(16)22-20/h7,9-10,22H,4-6,8,11-14H2,1-3H3/t21-/m0/s1
InChIKeyJQFLLNQCFNKYFS-NRFANRHFSA-N
MW343.47 g/mol
LogP4.64
Rot. Bonds7

About 2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethyl butanoate

2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethyl butanoate (PubChem CID 25198887) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethyl butanoate.

Molecular Properties

Compound Name2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethyl butanoate
PubChem CID25198887
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethyl butanoate
SMILESCCCC(=O)OCC[C@]1(CC)OCCc2c1[nH]c1c(CC)cccc21
InChIInChI=1S/C21H29NO3/c1-4-8-18(23)24-14-12-21(6-3)20-17(11-13-25-21)16-10-7-9-15(5-2)19(16)22-20/h7,9-10,22H,4-6,8,11-14H2,1-3H3/t21-/m0/s1
InChIKeyJQFLLNQCFNKYFS-NRFANRHFSA-N
XLogP4.64
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethyl butanoate with MolForge

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Launch Full Analysis

Related Compounds

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]ethanol
CID 10967690
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
(2R,3R,4R,5S,6S)-6-[2-[(1R)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124523939
2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)-N-[heptyl(dimethyl)silyl]acetamide
CID 69423236
8-ethyl-1-propan-2-yl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indole
CID 58679466
1,8-diethyl-6-phenyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indole
CID 59832089
2-(8-ethyl-1-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)ethanol
CID 11277657
3-(1,5-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)propanoic acid
CID 70534137
2-[1-ethyl-8-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol
CID 11771384
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethyl butanoate?
The IUPAC name of 2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethyl butanoate (CID 25198887) is 2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethyl butanoate.
What is the SMILES notation for 2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethyl butanoate?
The canonical SMILES for 2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethyl butanoate is CCCC(=O)OCC[C@]1(CC)OCCc2c1[nH]c1c(CC)cccc21.
What is the InChIKey of 2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethyl butanoate?
The InChIKey is JQFLLNQCFNKYFS-NRFANRHFSA-N. The full InChI is InChI=1S/C21H29NO3/c1-4-8-18(23)24-14-12-21(6-3)20-17(11-13-25-21)16-10-7-9-15(5-2)19(16)22-20/h7,9-10,22H,4-6,8,11-14H2,1-3H3/t21-/m0/s1.
What are the key properties of 2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethyl butanoate?
2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethyl butanoate has a molecular weight of 343.47 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethyl butanoate is sourced from PubChem (CID 25198887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).