2-[5-[[2-(cyclohexen-1-yl)acetyl]amino]indol-1-yl]acetic acid

C18H20N2O3 — CID 119235511

IUPAC2-[5-[[2-(cyclohexen-1-yl)acetyl]amino]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2cc(NC(=O)CC3=CCCCC3)ccc21
InChIInChI=1S/C18H20N2O3/c21-17(10-13-4-2-1-3-5-13)19-15-6-7-16-14(11-15)8-9-20(16)12-18(22)23/h4,6-9,11H,1-3,5,10,12H2,(H,19,21)(H,22,23)
InChIKeyCGBPHEOQDOAWSU-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.55
Rot. Bonds5

About 2-[5-[[2-(cyclohexen-1-yl)acetyl]amino]indol-1-yl]acetic acid

2-[5-[[2-(cyclohexen-1-yl)acetyl]amino]indol-1-yl]acetic acid (PubChem CID 119235511) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[5-[[2-(cyclohexen-1-yl)acetyl]amino]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[2-(cyclohexen-1-yl)acetyl]amino]indol-1-yl]acetic acid
PubChem CID119235511
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name2-[5-[[2-(cyclohexen-1-yl)acetyl]amino]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2cc(NC(=O)CC3=CCCCC3)ccc21
InChIInChI=1S/C18H20N2O3/c21-17(10-13-4-2-1-3-5-13)19-15-6-7-16-14(11-15)8-9-20(16)12-18(22)23/h4,6-9,11H,1-3,5,10,12H2,(H,19,21)(H,22,23)
InChIKeyCGBPHEOQDOAWSU-UHFFFAOYSA-N
XLogP3.55
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(2-cyclopentyloxyacetyl)amino]indol-1-yl]acetic acid
CID 119235421
2-[5-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]indol-1-yl]acetic acid
CID 120687453
2-[5-[[2-(oxan-2-yl)acetyl]amino]indol-1-yl]acetic acid
CID 120687451
4-[[2-(cyclohexen-1-yl)acetyl]amino]-2-methylbenzoic acid
CID 63562693
2-[5-[[2-(2-methoxyethoxy)acetyl]amino]indol-1-yl]acetic acid
CID 119235392
2-[5-[3-(oxolan-2-yl)propanoylamino]indol-1-yl]acetic acid
CID 119235479
2-(cyclohexen-1-yl)-N-(4-iodophenyl)acetamide
CID 63563087
2-[5-(5-methoxypentanoylamino)indol-1-yl]acetic acid
CID 119235428
2-[5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]indol-1-yl]acetic acid
CID 119235402
2-[5-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]indol-1-yl]acetic acid
CID 119235492
2-[5-[(2-methyloxolane-2-carbonyl)amino]indol-1-yl]acetic acid
CID 119235436
2-[5-[[2-(2-methylcyclohexyl)oxyacetyl]amino]indol-1-yl]acetic acid
CID 119235612

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(cyclohexen-1-yl)acetyl]amino]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[[2-(cyclohexen-1-yl)acetyl]amino]indol-1-yl]acetic acid (CID 119235511) is 2-[5-[[2-(cyclohexen-1-yl)acetyl]amino]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[2-(cyclohexen-1-yl)acetyl]amino]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[2-(cyclohexen-1-yl)acetyl]amino]indol-1-yl]acetic acid is O=C(O)Cn1ccc2cc(NC(=O)CC3=CCCCC3)ccc21.
What is the InChIKey of 2-[5-[[2-(cyclohexen-1-yl)acetyl]amino]indol-1-yl]acetic acid?
The InChIKey is CGBPHEOQDOAWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c21-17(10-13-4-2-1-3-5-13)19-15-6-7-16-14(11-15)8-9-20(16)12-18(22)23/h4,6-9,11H,1-3,5,10,12H2,(H,19,21)(H,22,23).
What are the key properties of 2-[5-[[2-(cyclohexen-1-yl)acetyl]amino]indol-1-yl]acetic acid?
2-[5-[[2-(cyclohexen-1-yl)acetyl]amino]indol-1-yl]acetic acid has a molecular weight of 312.37 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(cyclohexen-1-yl)acetyl]amino]indol-1-yl]acetic acid is sourced from PubChem (CID 119235511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).