2-(8-phenyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid

C22H23NO3 — CID 10427904

IUPAC2-(8-phenyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
SMILESCCCC1(CC(=O)O)OCCc2c1[nH]c1c(-c3ccccc3)cccc21
InChIInChI=1S/C22H23NO3/c1-2-12-22(14-19(24)25)21-18(11-13-26-22)17-10-6-9-16(20(17)23-21)15-7-4-3-5-8-15/h3-10,23H,2,11-14H2,1H3,(H,24,25)
InChIKeyNXKPQLHWTJAAPG-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.88
Rot. Bonds5

About 2-(8-phenyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid

2-(8-phenyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid (PubChem CID 10427904) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-(8-phenyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(8-phenyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
PubChem CID10427904
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name2-(8-phenyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
SMILESCCCC1(CC(=O)O)OCCc2c1[nH]c1c(-c3ccccc3)cccc21
InChIInChI=1S/C22H23NO3/c1-2-12-22(14-19(24)25)21-18(11-13-26-22)17-10-6-9-16(20(17)23-21)15-7-4-3-5-8-15/h3-10,23H,2,11-14H2,1H3,(H,24,25)
InChIKeyNXKPQLHWTJAAPG-UHFFFAOYSA-N
XLogP4.88
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 ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Etodolac
CID 3308
(-)-Etodolac
CID 667528
(+)-Etodolac
CID 688461
Pemedolac
CID 6918042
6-Hydroxyetodolac
CID 14146232
Hcv-371
CID 3013096
1,8-diethyl-1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indole
CID 154191
1-Ethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid
CID 10988999
[(1r)-5,8-Dichloro-1-Propyl-1,3,4,9-Tetrahydropyrano[3,4-B]indol-1-Yl]acetic Acid
CID 5273770
8-Methyl etodolac
CID 12272838
Pyrano(3,4-b)indole-1-acetic acid, 1,3,4,9-tetrahydro-1-ethyl-8-(1-hydroxyethyl)-
CID 14146249
Prodolic Acid
CID 37462

Frequently Asked Questions

What is the IUPAC name of 2-(8-phenyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The IUPAC name of 2-(8-phenyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid (CID 10427904) is 2-(8-phenyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid.
What is the SMILES notation for 2-(8-phenyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The canonical SMILES for 2-(8-phenyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid is CCCC1(CC(=O)O)OCCc2c1[nH]c1c(-c3ccccc3)cccc21.
What is the InChIKey of 2-(8-phenyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The InChIKey is NXKPQLHWTJAAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-2-12-22(14-19(24)25)21-18(11-13-26-22)17-10-6-9-16(20(17)23-21)15-7-4-3-5-8-15/h3-10,23H,2,11-14H2,1H3,(H,24,25).
What are the key properties of 2-(8-phenyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
2-(8-phenyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid has a molecular weight of 349.43 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-phenyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid is sourced from PubChem (CID 10427904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).