2-[(1S,4R)-4-benzyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid

C22H23NO3 — CID 6918042

IUPAC2-[(1S,4R)-4-benzyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
SMILESCC[C@@]1(CC(=O)O)OC[C@H](Cc2ccccc2)c2c1[nH]c1ccccc21
InChIInChI=1S/C22H23NO3/c1-2-22(13-19(24)25)21-20(17-10-6-7-11-18(17)23-21)16(14-26-22)12-15-8-4-3-5-9-15/h3-11,16,23H,2,12-14H2,1H3,(H,24,25)/t16-,22-/m0/s1
InChIKeyBUUODSZYUAZDIF-AOMKIAJQSA-N
MW349.43 g/mol
LogP4.60
Rot. Bonds5

About 2-[(1S,4R)-4-benzyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid

2-[(1S,4R)-4-benzyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid (PubChem CID 6918042) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[(1S,4R)-4-benzyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,4R)-4-benzyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
PubChem CID6918042
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name2-[(1S,4R)-4-benzyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
SMILESCC[C@@]1(CC(=O)O)OC[C@H](Cc2ccccc2)c2c1[nH]c1ccccc21
InChIInChI=1S/C22H23NO3/c1-2-22(13-19(24)25)21-20(17-10-6-7-11-18(17)23-21)16(14-26-22)12-15-8-4-3-5-9-15/h3-11,16,23H,2,12-14H2,1H3,(H,24,25)/t16-,22-/m0/s1
InChIKeyBUUODSZYUAZDIF-AOMKIAJQSA-N
XLogP4.60
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R)-4-benzyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The IUPAC name of 2-[(1S,4R)-4-benzyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid (CID 6918042) is 2-[(1S,4R)-4-benzyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,4R)-4-benzyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,4R)-4-benzyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid is CC[C@@]1(CC(=O)O)OC[C@H](Cc2ccccc2)c2c1[nH]c1ccccc21.
What is the InChIKey of 2-[(1S,4R)-4-benzyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The InChIKey is BUUODSZYUAZDIF-AOMKIAJQSA-N. The full InChI is InChI=1S/C22H23NO3/c1-2-22(13-19(24)25)21-20(17-10-6-7-11-18(17)23-21)16(14-26-22)12-15-8-4-3-5-9-15/h3-11,16,23H,2,12-14H2,1H3,(H,24,25)/t16-,22-/m0/s1.
What are the key properties of 2-[(1S,4R)-4-benzyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
2-[(1S,4R)-4-benzyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid has a molecular weight of 349.43 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R)-4-benzyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid is sourced from PubChem (CID 6918042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).