2-[1-bromo-6-(3-pentyl-1H-indol-2-yl)naphthalen-2-yl]oxyacetic acid

C25H24BrNO3 — CID 22327349

IUPAC2-[1-bromo-6-(3-pentyl-1H-indol-2-yl)naphthalen-2-yl]oxyacetic acid
SMILESCCCCCc1c(-c2ccc3c(Br)c(OCC(=O)O)ccc3c2)[nH]c2ccccc12
InChIInChI=1S/C25H24BrNO3/c1-2-3-4-8-20-19-7-5-6-9-21(19)27-25(20)17-10-12-18-16(14-17)11-13-22(24(18)26)30-15-23(28)29/h5-7,9-14,27H,2-4,8,15H2,1H3,(H,28,29)
InChIKeyBBBLYRMILFFXAO-UHFFFAOYSA-N
MW466.38 g/mol
LogP6.95
Rot. Bonds8

About 2-[1-bromo-6-(3-pentyl-1H-indol-2-yl)naphthalen-2-yl]oxyacetic acid

2-[1-bromo-6-(3-pentyl-1H-indol-2-yl)naphthalen-2-yl]oxyacetic acid (PubChem CID 22327349) has the molecular formula C25H24BrNO3 and a molecular weight of 466.38 g/mol. Its IUPAC name is 2-[1-bromo-6-(3-pentyl-1H-indol-2-yl)naphthalen-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-bromo-6-(3-pentyl-1H-indol-2-yl)naphthalen-2-yl]oxyacetic acid
PubChem CID22327349
Molecular FormulaC25H24BrNO3
Molecular Weight466.38 g/mol
Exact Mass465.09
IUPAC Name2-[1-bromo-6-(3-pentyl-1H-indol-2-yl)naphthalen-2-yl]oxyacetic acid
SMILESCCCCCc1c(-c2ccc3c(Br)c(OCC(=O)O)ccc3c2)[nH]c2ccccc12
InChIInChI=1S/C25H24BrNO3/c1-2-3-4-8-20-19-7-5-6-9-21(19)27-25(20)17-10-12-18-16(14-17)11-13-22(24(18)26)30-15-23(28)29/h5-7,9-14,27H,2-4,8,15H2,1H3,(H,28,29)
InChIKeyBBBLYRMILFFXAO-UHFFFAOYSA-N
XLogP6.95
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.38
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentylindol-1-yl]ethanone
CID 10302072
2-[6-(1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid
CID 21075901
5-bromo-3-pentyl-2-phenyl-1H-indole
CID 68813934
2-[6-(1-benzyl-3-pentylindol-2-yl)-1-bromonaphthalen-2-yl]oxyacetonitrile
CID 22327345
2-[6-(3-acetyl-1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 69412212
1-bromo-2-nonoxynaphthalene
CID 63529773
4-(2-naphthalen-2-yl-1H-indol-3-yl)butan-2-one
CID 11278424
ethyl 2-[1-bromo-6-(3-pentanoyl-1-benzothiophen-2-yl)naphthalen-2-yl]oxyacetate
CID 69411771
2-(3,4-dimethoxyphenyl)-3-propyl-1H-indole;ethane
CID 143177705
2-(2-dodecylphenoxy)acetic acid
CID 572415
2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
CID 7013187
5-bromo-N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-2-hexoxybenzohydrazide
CID 17343536

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-6-(3-pentyl-1H-indol-2-yl)naphthalen-2-yl]oxyacetic acid?
The IUPAC name of 2-[1-bromo-6-(3-pentyl-1H-indol-2-yl)naphthalen-2-yl]oxyacetic acid (CID 22327349) is 2-[1-bromo-6-(3-pentyl-1H-indol-2-yl)naphthalen-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-bromo-6-(3-pentyl-1H-indol-2-yl)naphthalen-2-yl]oxyacetic acid?
The canonical SMILES for 2-[1-bromo-6-(3-pentyl-1H-indol-2-yl)naphthalen-2-yl]oxyacetic acid is CCCCCc1c(-c2ccc3c(Br)c(OCC(=O)O)ccc3c2)[nH]c2ccccc12.
What is the InChIKey of 2-[1-bromo-6-(3-pentyl-1H-indol-2-yl)naphthalen-2-yl]oxyacetic acid?
The InChIKey is BBBLYRMILFFXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrNO3/c1-2-3-4-8-20-19-7-5-6-9-21(19)27-25(20)17-10-12-18-16(14-17)11-13-22(24(18)26)30-15-23(28)29/h5-7,9-14,27H,2-4,8,15H2,1H3,(H,28,29).
What are the key properties of 2-[1-bromo-6-(3-pentyl-1H-indol-2-yl)naphthalen-2-yl]oxyacetic acid?
2-[1-bromo-6-(3-pentyl-1H-indol-2-yl)naphthalen-2-yl]oxyacetic acid has a molecular weight of 466.38 g/mol, XLogP of 6.95, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-6-(3-pentyl-1H-indol-2-yl)naphthalen-2-yl]oxyacetic acid is sourced from PubChem (CID 22327349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).