8-ethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-carboxylic acid

C19H23NO3 — CID 69197395

IUPAC8-ethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-carboxylic acid
SMILESCCc1cccc2c3c([nH]c12)C1(CCC(C(=O)O)CC1)OCC3
InChIInChI=1S/C19H23NO3/c1-2-12-4-3-5-14-15-8-11-23-19(17(15)20-16(12)14)9-6-13(7-10-19)18(21)22/h3-5,13,20H,2,6-11H2,1H3,(H,21,22)
InChIKeyXPQVKOAQOVKONY-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.77
Rot. Bonds2

About 8-ethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-carboxylic acid

8-ethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 69197395) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 8-ethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

Compound Name8-ethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-carboxylic acid
PubChem CID69197395
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name8-ethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-carboxylic acid
SMILESCCc1cccc2c3c([nH]c12)C1(CCC(C(=O)O)CC1)OCC3
InChIInChI=1S/C19H23NO3/c1-2-12-4-3-5-14-15-8-11-23-19(17(15)20-16(12)14)9-6-13(7-10-19)18(21)22/h3-5,13,20H,2,6-11H2,1H3,(H,21,22)
InChIKeyXPQVKOAQOVKONY-UHFFFAOYSA-N
XLogP3.77
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-ethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-carboxylic acid?
The IUPAC name of 8-ethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-carboxylic acid (CID 69197395) is 8-ethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-carboxylic acid.
What is the SMILES notation for 8-ethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-carboxylic acid?
The canonical SMILES for 8-ethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-carboxylic acid is CCc1cccc2c3c([nH]c12)C1(CCC(C(=O)O)CC1)OCC3.
What is the InChIKey of 8-ethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-carboxylic acid?
The InChIKey is XPQVKOAQOVKONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-2-12-4-3-5-14-15-8-11-23-19(17(15)20-16(12)14)9-6-13(7-10-19)18(21)22/h3-5,13,20H,2,6-11H2,1H3,(H,21,22).
What are the key properties of 8-ethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-carboxylic acid?
8-ethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 69197395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).