(2S)-3-[4-[2-(3-bromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid

C25H24BrNO4 — CID 10896153

IUPAC(2S)-3-[4-[2-(3-bromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3cc(Br)ccc32)cc1)C(=O)O
InChIInChI=1S/C25H24BrNO4/c1-2-30-24(25(28)29)15-17-7-10-19(11-8-17)31-14-13-27-22-6-4-3-5-20(22)21-16-18(26)9-12-23(21)27/h3-12,16,24H,2,13-15H2,1H3,(H,28,29)/t24-/m0/s1
InChIKeyWRSFLISDAGMKHV-DEOSSOPVSA-N
MW482.37 g/mol
LogP5.67
Rot. Bonds9

About (2S)-3-[4-[2-(3-bromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[2-(3-bromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 10896153) has the molecular formula C25H24BrNO4 and a molecular weight of 482.37 g/mol. Its IUPAC name is (2S)-3-[4-[2-(3-bromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-(3-bromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID10896153
Molecular FormulaC25H24BrNO4
Molecular Weight482.37 g/mol
Exact Mass481.09
IUPAC Name(2S)-3-[4-[2-(3-bromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3cc(Br)ccc32)cc1)C(=O)O
InChIInChI=1S/C25H24BrNO4/c1-2-30-24(25(28)29)15-17-7-10-19(11-8-17)31-14-13-27-22-6-4-3-5-20(22)21-16-18(26)9-12-23(21)27/h3-12,16,24H,2,13-15H2,1H3,(H,28,29)/t24-/m0/s1
InChIKeyWRSFLISDAGMKHV-DEOSSOPVSA-N
XLogP5.67
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.37
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-(3-bromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[2-(3-bromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid (CID 10896153) is (2S)-3-[4-[2-(3-bromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-(3-bromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[2-(3-bromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3cc(Br)ccc32)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[2-(3-bromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is WRSFLISDAGMKHV-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H24BrNO4/c1-2-30-24(25(28)29)15-17-7-10-19(11-8-17)31-14-13-27-22-6-4-3-5-20(22)21-16-18(26)9-12-23(21)27/h3-12,16,24H,2,13-15H2,1H3,(H,28,29)/t24-/m0/s1.
What are the key properties of (2S)-3-[4-[2-(3-bromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[2-(3-bromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 482.37 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-(3-bromocarbazol-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 10896153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).