2-[2-[4-[(3-oxo-1,2-dihydroinden-5-yl)oxy]butoxy]carbazol-9-yl]acetic acid

C27H25NO5 — CID 23627349

IUPAC2-[2-[4-[(3-oxo-1,2-dihydroinden-5-yl)oxy]butoxy]carbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2ccccc2c2ccc(OCCCCOc3ccc4c(c3)C(=O)CC4)cc21
InChIInChI=1S/C27H25NO5/c29-26-12-8-18-7-9-19(15-23(18)26)32-13-3-4-14-33-20-10-11-22-21-5-1-2-6-24(21)28(17-27(30)31)25(22)16-20/h1-2,5-7,9-11,15-16H,3-4,8,12-14,17H2,(H,30,31)
InChIKeyFLLSYEJJCSGZSY-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.25
Rot. Bonds9

About 2-[2-[4-[(3-oxo-1,2-dihydroinden-5-yl)oxy]butoxy]carbazol-9-yl]acetic acid

2-[2-[4-[(3-oxo-1,2-dihydroinden-5-yl)oxy]butoxy]carbazol-9-yl]acetic acid (PubChem CID 23627349) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[2-[4-[(3-oxo-1,2-dihydroinden-5-yl)oxy]butoxy]carbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[(3-oxo-1,2-dihydroinden-5-yl)oxy]butoxy]carbazol-9-yl]acetic acid
PubChem CID23627349
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name2-[2-[4-[(3-oxo-1,2-dihydroinden-5-yl)oxy]butoxy]carbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2ccccc2c2ccc(OCCCCOc3ccc4c(c3)C(=O)CC4)cc21
InChIInChI=1S/C27H25NO5/c29-26-12-8-18-7-9-19(15-23(18)26)32-13-3-4-14-33-20-10-11-22-21-5-1-2-6-24(21)28(17-27(30)31)25(22)16-20/h1-2,5-7,9-11,15-16H,3-4,8,12-14,17H2,(H,30,31)
InChIKeyFLLSYEJJCSGZSY-UHFFFAOYSA-N
XLogP5.25
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(5-phenoxypentoxy)carbazol-9-yl]acetic acid
CID 58948689
2-[2-[5-(4-methylphenoxy)pentoxy]carbazol-9-yl]acetic acid
CID 58948597
2-[2-[4-(6-methoxynaphthalen-2-yl)oxybutoxy]carbazol-9-yl]acetic acid
CID 23627235
2-[2-[3-[3-(dimethylamino)phenoxy]propoxy]carbazol-9-yl]acetic acid
CID 58948620
2-[2-[5-(3-propan-2-ylphenoxy)pentoxy]carbazol-9-yl]acetic acid
CID 58948638
2-[2-(hydroxymethoxy)carbazol-9-yl]acetic acid;methane;yttrium
CID 157189840
2-[2-[3-(4-methylsulfonylphenoxy)propoxy]carbazol-9-yl]acetic acid
CID 58948716
2-[2-[5-(6-cyanonaphthalen-2-yl)oxypentoxy]carbazol-9-yl]acetic acid
CID 58948679
2-[2-[3-(3-propan-2-ylphenoxy)propoxy]carbazol-9-yl]acetic acid
CID 58948685
2-[2-[4-[4-(1,2,4-triazol-1-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid
CID 23628120
2-[2-[3-(3-morpholin-4-ylphenoxy)propoxy]carbazol-9-yl]acetic acid
CID 58948662
2-[2-[3-(2-acetamidophenoxy)propoxy]carbazol-9-yl]acetic acid
CID 58948678

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3-oxo-1,2-dihydroinden-5-yl)oxy]butoxy]carbazol-9-yl]acetic acid?
The IUPAC name of 2-[2-[4-[(3-oxo-1,2-dihydroinden-5-yl)oxy]butoxy]carbazol-9-yl]acetic acid (CID 23627349) is 2-[2-[4-[(3-oxo-1,2-dihydroinden-5-yl)oxy]butoxy]carbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[(3-oxo-1,2-dihydroinden-5-yl)oxy]butoxy]carbazol-9-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[(3-oxo-1,2-dihydroinden-5-yl)oxy]butoxy]carbazol-9-yl]acetic acid is O=C(O)Cn1c2ccccc2c2ccc(OCCCCOc3ccc4c(c3)C(=O)CC4)cc21.
What is the InChIKey of 2-[2-[4-[(3-oxo-1,2-dihydroinden-5-yl)oxy]butoxy]carbazol-9-yl]acetic acid?
The InChIKey is FLLSYEJJCSGZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5/c29-26-12-8-18-7-9-19(15-23(18)26)32-13-3-4-14-33-20-10-11-22-21-5-1-2-6-24(21)28(17-27(30)31)25(22)16-20/h1-2,5-7,9-11,15-16H,3-4,8,12-14,17H2,(H,30,31).
What are the key properties of 2-[2-[4-[(3-oxo-1,2-dihydroinden-5-yl)oxy]butoxy]carbazol-9-yl]acetic acid?
2-[2-[4-[(3-oxo-1,2-dihydroinden-5-yl)oxy]butoxy]carbazol-9-yl]acetic acid has a molecular weight of 443.50 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(3-oxo-1,2-dihydroinden-5-yl)oxy]butoxy]carbazol-9-yl]acetic acid is sourced from PubChem (CID 23627349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).