4-(1H-indol-2-yl)butanoic acid;1-methylcyclopropene

C16H19NO2 — CID 174808423

IUPAC4-(1H-indol-2-yl)butanoic acid;1-methylcyclopropene
SMILESCC1=CC1.O=C(O)CCCc1cc2ccccc2[nH]1
InChIInChI=1S/C12H13NO2.C4H6/c14-12(15)7-3-5-10-8-9-4-1-2-6-11(9)13-10;1-4-2-3-4/h1-2,4,6,8,13H,3,5,7H2,(H,14,15);2H,3H2,1H3
InChIKeyOZHMATDVXWPRTD-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.91
Rot. Bonds4

About 4-(1H-indol-2-yl)butanoic acid;1-methylcyclopropene

4-(1H-indol-2-yl)butanoic acid;1-methylcyclopropene (PubChem CID 174808423) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-(1H-indol-2-yl)butanoic acid;1-methylcyclopropene.

Molecular Properties

Compound Name4-(1H-indol-2-yl)butanoic acid;1-methylcyclopropene
PubChem CID174808423
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name4-(1H-indol-2-yl)butanoic acid;1-methylcyclopropene
SMILESCC1=CC1.O=C(O)CCCc1cc2ccccc2[nH]1
InChIInChI=1S/C12H13NO2.C4H6/c14-12(15)7-3-5-10-8-9-4-1-2-6-11(9)13-10;1-4-2-3-4/h1-2,4,6,8,13H,3,5,7H2,(H,14,15);2H,3H2,1H3
InChIKeyOZHMATDVXWPRTD-UHFFFAOYSA-N
XLogP3.91
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-(1H-indol-2-yl)octanoic acid
CID 54343320
disodium bis(4-(1H-indol-2-yl)butanoate)
CID 141404952
4-(1H-indol-2-yl)butan-2-one
CID 10954278
3-(1H-indol-2-yl)-2-methylpropanoic acid
CID 22476899
2-hexyl-1H-indole
CID 14299246
2-heptyl-1H-indole
CID 3719004
5-(1H-indol-2-yl)-N-(2-methylphenyl)pentanamide
CID 11673936
ethanol;2-(1H-indol-2-yl)acetic acid
CID 157082351
2-(3-chloropropyl)-1H-indole
CID 13271043
1H-indol-2-ylmethylcarbamic acid
CID 68691362
2-(4-methylpentyl)-1H-indole
CID 18761636
N-[2-(1H-indol-2-yl)ethyl]acetamide
CID 10465460

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-2-yl)butanoic acid;1-methylcyclopropene?
The IUPAC name of 4-(1H-indol-2-yl)butanoic acid;1-methylcyclopropene (CID 174808423) is 4-(1H-indol-2-yl)butanoic acid;1-methylcyclopropene.
What is the SMILES notation for 4-(1H-indol-2-yl)butanoic acid;1-methylcyclopropene?
The canonical SMILES for 4-(1H-indol-2-yl)butanoic acid;1-methylcyclopropene is CC1=CC1.O=C(O)CCCc1cc2ccccc2[nH]1.
What is the InChIKey of 4-(1H-indol-2-yl)butanoic acid;1-methylcyclopropene?
The InChIKey is OZHMATDVXWPRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2.C4H6/c14-12(15)7-3-5-10-8-9-4-1-2-6-11(9)13-10;1-4-2-3-4/h1-2,4,6,8,13H,3,5,7H2,(H,14,15);2H,3H2,1H3.
What are the key properties of 4-(1H-indol-2-yl)butanoic acid;1-methylcyclopropene?
4-(1H-indol-2-yl)butanoic acid;1-methylcyclopropene has a molecular weight of 257.33 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-2-yl)butanoic acid;1-methylcyclopropene is sourced from PubChem (CID 174808423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).