2-(5-cyclohexa-1,5-dien-1-yl-1H-indol-3-yl)acetic acid

C16H15NO2 — CID 167159476

IUPAC2-(5-cyclohexa-1,5-dien-1-yl-1H-indol-3-yl)acetic acid
SMILESO=C(O)Cc1c[nH]c2ccc(C3=CCCC=C3)cc12
InChIInChI=1S/C16H15NO2/c18-16(19)9-13-10-17-15-7-6-12(8-14(13)15)11-4-2-1-3-5-11/h2,4-8,10,17H,1,3,9H2,(H,18,19)
InChIKeyCWFYKOQLYXQNAT-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.53
Rot. Bonds3

About 2-(5-cyclohexa-1,5-dien-1-yl-1H-indol-3-yl)acetic acid

2-(5-cyclohexa-1,5-dien-1-yl-1H-indol-3-yl)acetic acid (PubChem CID 167159476) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(5-cyclohexa-1,5-dien-1-yl-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-cyclohexa-1,5-dien-1-yl-1H-indol-3-yl)acetic acid
PubChem CID167159476
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name2-(5-cyclohexa-1,5-dien-1-yl-1H-indol-3-yl)acetic acid
SMILESO=C(O)Cc1c[nH]c2ccc(C3=CCCC=C3)cc12
InChIInChI=1S/C16H15NO2/c18-16(19)9-13-10-17-15-7-6-12(8-14(13)15)11-4-2-1-3-5-11/h2,4-8,10,17H,1,3,9H2,(H,18,19)
InChIKeyCWFYKOQLYXQNAT-UHFFFAOYSA-N
XLogP3.53
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-[5-(4-chlorophenyl)-1H-indol-3-yl]acetic acid
CID 22485718
2-(5-amino-1H-indol-3-yl)acetic acid
CID 24974925
2-(5-phenyl-1H-indol-3-yl)acetamide
CID 67245791
2-[5-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 142424412
2-[5-(4-bromophenyl)-1H-indol-3-yl]acetic acid;ethanol;ethyl 2-[5-(4-bromophenyl)-1H-indol-3-yl]acetate
CID 167604339
2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid
CID 161121014
2-[5-(methanesulfonamido)-1H-indol-3-yl]acetic acid
CID 71186806
3-(5-hydroxy-1H-indol-3-yl)propanoic acid;hydrochloride
CID 142678890
oxalic acid;2-(5-pyridin-4-yl-1H-indol-3-yl)ethanamine
CID 67816242
4-[3-(2-methylpropyl)-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175223721
2-(5-chloro-1H-indol-3-yl)acetate
CID 21122976
methyl 2-[5-(3,4-dimethylphenyl)-1H-indol-3-yl]acetate
CID 166042268

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclohexa-1,5-dien-1-yl-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-(5-cyclohexa-1,5-dien-1-yl-1H-indol-3-yl)acetic acid (CID 167159476) is 2-(5-cyclohexa-1,5-dien-1-yl-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-(5-cyclohexa-1,5-dien-1-yl-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-(5-cyclohexa-1,5-dien-1-yl-1H-indol-3-yl)acetic acid is O=C(O)Cc1c[nH]c2ccc(C3=CCCC=C3)cc12.
What is the InChIKey of 2-(5-cyclohexa-1,5-dien-1-yl-1H-indol-3-yl)acetic acid?
The InChIKey is CWFYKOQLYXQNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c18-16(19)9-13-10-17-15-7-6-12(8-14(13)15)11-4-2-1-3-5-11/h2,4-8,10,17H,1,3,9H2,(H,18,19).
What are the key properties of 2-(5-cyclohexa-1,5-dien-1-yl-1H-indol-3-yl)acetic acid?
2-(5-cyclohexa-1,5-dien-1-yl-1H-indol-3-yl)acetic acid has a molecular weight of 253.30 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclohexa-1,5-dien-1-yl-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 167159476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).