pentyl 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate

C22H31NO3 — CID 42613324

IUPACpentyl 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
SMILESCCCCCOC(=O)CC1(CC)OCCc2c1[nH]c1c(CC)cccc21
InChIInChI=1S/C22H31NO3/c1-4-7-8-13-25-19(24)15-22(6-3)21-18(12-14-26-22)17-11-9-10-16(5-2)20(17)23-21/h9-11,23H,4-8,12-15H2,1-3H3
InChIKeyWLAPAGIARXTNBH-UHFFFAOYSA-N
MW357.49 g/mol
LogP5.03
Rot. Bonds8

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

pentyl 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate (PubChem CID 42613324) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is pentyl 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate.

Molecular Properties

Compound Namepentyl 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
PubChem CID42613324
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Namepentyl 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
SMILESCCCCCOC(=O)CC1(CC)OCCc2c1[nH]c1c(CC)cccc21
InChIInChI=1S/C22H31NO3/c1-4-7-8-13-25-19(24)15-22(6-3)21-18(12-14-26-22)17-11-9-10-16(5-2)20(17)23-21/h9-11,23H,4-8,12-15H2,1-3H3
InChIKeyWLAPAGIARXTNBH-UHFFFAOYSA-N
XLogP5.03
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.49
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethyl butanoate
CID 25198887
sodium;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;hydride
CID 173052364
2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)-N-[heptyl(dimethyl)silyl]acetamide
CID 69423236
(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-(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
2-(5,7-diethyl-1,2,4,6-tetrahydrooxepino[4,5-b]indol-5-yl)acetic acid
CID 143265884
methyl 2-(1,8-diethyl-4-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
CID 14146237
1,8-diethyl-6-phenyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indole
CID 59832089
2-(8-phenyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
CID 10427904
2-[1-ethyl-8-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol
CID 11771384
ethyl 2-[6-chloro-1-(chloromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetate
CID 11953352
2-[8-(3-bromophenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
CID 10342509

Frequently Asked Questions

What is the IUPAC name of pentyl 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
The IUPAC name of pentyl 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate (CID 42613324) is pentyl 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate.
What is the SMILES notation for pentyl 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
The canonical SMILES for pentyl 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate is CCCCCOC(=O)CC1(CC)OCCc2c1[nH]c1c(CC)cccc21.
What is the InChIKey of pentyl 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
The InChIKey is WLAPAGIARXTNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-4-7-8-13-25-19(24)15-22(6-3)21-18(12-14-26-22)17-11-9-10-16(5-2)20(17)23-21/h9-11,23H,4-8,12-15H2,1-3H3.
What are the key properties of pentyl 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
pentyl 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate has a molecular weight of 357.49 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate is sourced from PubChem (CID 42613324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).