1-(2-methylidenebutyl)indole-2-carboxylic acid

C14H15NO2 — CID 66044537

IUPAC1-(2-methylidenebutyl)indole-2-carboxylic acid
SMILESC=C(CC)Cn1c(C(=O)O)cc2ccccc21
InChIInChI=1S/C14H15NO2/c1-3-10(2)9-15-12-7-5-4-6-11(12)8-13(15)14(16)17/h4-8H,2-3,9H2,1H3,(H,16,17)
InChIKeyIBHFAXVWEBBDFX-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.31
Rot. Bonds4

About 1-(2-methylidenebutyl)indole-2-carboxylic acid

1-(2-methylidenebutyl)indole-2-carboxylic acid (PubChem CID 66044537) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-(2-methylidenebutyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylidenebutyl)indole-2-carboxylic acid
PubChem CID66044537
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name1-(2-methylidenebutyl)indole-2-carboxylic acid
SMILESC=C(CC)Cn1c(C(=O)O)cc2ccccc21
InChIInChI=1S/C14H15NO2/c1-3-10(2)9-15-12-7-5-4-6-11(12)8-13(15)14(16)17/h4-8H,2-3,9H2,1H3,(H,16,17)
InChIKeyIBHFAXVWEBBDFX-UHFFFAOYSA-N
XLogP3.31
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroprop-2-enyl)indole-2-carboxylic acid
CID 28600062
1-(ethoxymethyl)indole-2-carboxylic acid
CID 71445591
1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]indole-2-carboxylic acid
CID 28600095
1-prop-2-ynylindole-2-carboxylic acid
CID 18327565
1-(3-chloropropyl)indole-2-carboxylic acid
CID 23510279
1-(3-fluoropropyl)indole-2-carboxylic acid
CID 81113982
1-(4-cyano-4-methylpentyl)indole-2-carboxylic acid
CID 65255564
2-(2-propylindol-1-yl)acetic acid
CID 139491348
1-[3-oxo-3-(propan-2-ylamino)propyl]indole-2-carboxylic acid
CID 62627336
1-benzyl-N,N-dipropylindole-2-carboxamide
CID 69461033
1-[(8-methylnaphthalen-2-yl)methyl]indole-2-carboxylic acid
CID 23582813
2-[2-[(3-fluorophenyl)-methylcarbamoyl]indol-1-yl]acetic acid
CID 139691943

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylidenebutyl)indole-2-carboxylic acid?
The IUPAC name of 1-(2-methylidenebutyl)indole-2-carboxylic acid (CID 66044537) is 1-(2-methylidenebutyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-(2-methylidenebutyl)indole-2-carboxylic acid?
The canonical SMILES for 1-(2-methylidenebutyl)indole-2-carboxylic acid is C=C(CC)Cn1c(C(=O)O)cc2ccccc21.
What is the InChIKey of 1-(2-methylidenebutyl)indole-2-carboxylic acid?
The InChIKey is IBHFAXVWEBBDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-3-10(2)9-15-12-7-5-4-6-11(12)8-13(15)14(16)17/h4-8H,2-3,9H2,1H3,(H,16,17).
What are the key properties of 1-(2-methylidenebutyl)indole-2-carboxylic acid?
1-(2-methylidenebutyl)indole-2-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylidenebutyl)indole-2-carboxylic acid is sourced from PubChem (CID 66044537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).