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

C22H22BrNO3 — CID 10342509

IUPAC2-[8-(3-bromophenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
SMILESCCCC1(CC(=O)O)OCCc2c1[nH]c1c(-c3cccc(Br)c3)cccc21
InChIInChI=1S/C22H22BrNO3/c1-2-10-22(13-19(25)26)21-18(9-11-27-22)17-8-4-7-16(20(17)24-21)14-5-3-6-15(23)12-14/h3-8,12,24H,2,9-11,13H2,1H3,(H,25,26)
InChIKeyOZVKHQFDPSEOKP-UHFFFAOYSA-N
MW428.33 g/mol
LogP5.64
Rot. Bonds5

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

2-[8-(3-bromophenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid (PubChem CID 10342509) has the molecular formula C22H22BrNO3 and a molecular weight of 428.33 g/mol. Its IUPAC name is 2-[8-(3-bromophenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(3-bromophenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
PubChem CID10342509
Molecular FormulaC22H22BrNO3
Molecular Weight428.33 g/mol
Exact Mass427.08
IUPAC Name2-[8-(3-bromophenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
SMILESCCCC1(CC(=O)O)OCCc2c1[nH]c1c(-c3cccc(Br)c3)cccc21
InChIInChI=1S/C22H22BrNO3/c1-2-10-22(13-19(25)26)21-18(9-11-27-22)17-8-4-7-16(20(17)24-21)14-5-3-6-15(23)12-14/h3-8,12,24H,2,9-11,13H2,1H3,(H,25,26)
InChIKeyOZVKHQFDPSEOKP-UHFFFAOYSA-N
XLogP5.64
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.33
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-bromophenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The IUPAC name of 2-[8-(3-bromophenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid (CID 10342509) is 2-[8-(3-bromophenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[8-(3-bromophenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The canonical SMILES for 2-[8-(3-bromophenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid is CCCC1(CC(=O)O)OCCc2c1[nH]c1c(-c3cccc(Br)c3)cccc21.
What is the InChIKey of 2-[8-(3-bromophenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The InChIKey is OZVKHQFDPSEOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO3/c1-2-10-22(13-19(25)26)21-18(9-11-27-22)17-8-4-7-16(20(17)24-21)14-5-3-6-15(23)12-14/h3-8,12,24H,2,9-11,13H2,1H3,(H,25,26).
What are the key properties of 2-[8-(3-bromophenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
2-[8-(3-bromophenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid has a molecular weight of 428.33 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-bromophenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid is sourced from PubChem (CID 10342509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).