2-(8-ethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butanoate

C17H20NO3- — CID 57375133

IUPAC2-(8-ethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butanoate
SMILESCCc1cccc2c3c([nH]c12)C(C(CC)C(=O)[O-])OCC3
InChIInChI=1S/C17H21NO3/c1-3-10-6-5-7-12-13-8-9-21-16(11(4-2)17(19)20)15(13)18-14(10)12/h5-7,11,16,18H,3-4,8-9H2,1-2H3,(H,19,20)/p-1
InChIKeyKAKHKKMQMAWIHH-UHFFFAOYSA-M
MW286.35 g/mol
LogP2.12
Rot. Bonds4

About 2-(8-ethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butanoate

2-(8-ethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butanoate (PubChem CID 57375133) has the molecular formula C17H20NO3- and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-(8-ethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butanoate.

Molecular Properties

Compound Name2-(8-ethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butanoate
PubChem CID57375133
Molecular FormulaC17H20NO3-
Molecular Weight286.35 g/mol
Exact Mass286.14
IUPAC Name2-(8-ethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butanoate
SMILESCCc1cccc2c3c([nH]c12)C(C(CC)C(=O)[O-])OCC3
InChIInChI=1S/C17H21NO3/c1-3-10-6-5-7-12-13-8-9-21-16(11(4-2)17(19)20)15(13)18-14(10)12/h5-7,11,16,18H,3-4,8-9H2,1-2H3,(H,19,20)/p-1
InChIKeyKAKHKKMQMAWIHH-UHFFFAOYSA-M
XLogP2.12
TPSA65.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-ethyl-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 82492828
(5-ethyl-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)methanamine
CID 83835518
8-ethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-carboxylic acid
CID 69197395
8-ethyl-2,3,4,9-tetrahydro-1H-carbazole
CID 21239685
2-(5,7-diethyl-1,2,4,6-tetrahydrooxepino[4,5-b]indol-5-yl)acetic acid
CID 143265884
2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
CID 688461
2-(8-ethyl-1-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)ethanol
CID 11277657
sodium;2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;hydride
CID 173052364
2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol
CID 10967690
8-ethyl-1-propan-2-yl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indole
CID 58679466
8-bromo-1-butyl-1,3,4,9-tetrahydropyrano[3,4-b]indole
CID 91111001
7-ethyl-2,3,4,6-tetrahydro-1H-benzo[c][2,7]naphthyridin-5-one
CID 84625460

Frequently Asked Questions

What is the IUPAC name of 2-(8-ethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butanoate?
The IUPAC name of 2-(8-ethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butanoate (CID 57375133) is 2-(8-ethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butanoate.
What is the SMILES notation for 2-(8-ethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butanoate?
The canonical SMILES for 2-(8-ethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butanoate is CCc1cccc2c3c([nH]c12)C(C(CC)C(=O)[O-])OCC3.
What is the InChIKey of 2-(8-ethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butanoate?
The InChIKey is KAKHKKMQMAWIHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21NO3/c1-3-10-6-5-7-12-13-8-9-21-16(11(4-2)17(19)20)15(13)18-14(10)12/h5-7,11,16,18H,3-4,8-9H2,1-2H3,(H,19,20)/p-1.
What are the key properties of 2-(8-ethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butanoate?
2-(8-ethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butanoate has a molecular weight of 286.35 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-ethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butanoate is sourced from PubChem (CID 57375133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).