2-[2-(cyclohexen-1-yl)ethylamino]-2-(1H-indol-3-yl)acetic acid

C18H22N2O2 — CID 84748341

IUPAC2-[2-(cyclohexen-1-yl)ethylamino]-2-(1H-indol-3-yl)acetic acid
SMILESO=C(O)C(NCCC1=CCCCC1)c1c[nH]c2ccccc12
InChIInChI=1S/C18H22N2O2/c21-18(22)17(19-11-10-13-6-2-1-3-7-13)15-12-20-16-9-5-4-8-14(15)16/h4-6,8-9,12,17,19-20H,1-3,7,10-11H2,(H,21,22)
InChIKeyMLUUIYDXNQFCFT-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.77
Rot. Bonds6

About 2-[2-(cyclohexen-1-yl)ethylamino]-2-(1H-indol-3-yl)acetic acid

2-[2-(cyclohexen-1-yl)ethylamino]-2-(1H-indol-3-yl)acetic acid (PubChem CID 84748341) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethylamino]-2-(1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethylamino]-2-(1H-indol-3-yl)acetic acid
PubChem CID84748341
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name2-[2-(cyclohexen-1-yl)ethylamino]-2-(1H-indol-3-yl)acetic acid
SMILESO=C(O)C(NCCC1=CCCCC1)c1c[nH]c2ccccc12
InChIInChI=1S/C18H22N2O2/c21-18(22)17(19-11-10-13-6-2-1-3-7-13)15-12-20-16-9-5-4-8-14(15)16/h4-6,8-9,12,17,19-20H,1-3,7,10-11H2,(H,21,22)
InChIKeyMLUUIYDXNQFCFT-UHFFFAOYSA-N
XLogP3.77
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-indol-3-yl)-2-[2-(4-sulfamoylphenyl)ethylamino]acetic acid;hydrate
CID 67883879
2-[2-(cyclohexen-1-yl)ethylamino]-2-phenylacetamide
CID 42931151
2-(cyclohexen-1-yl)-N-(1H-indol-3-ylmethyl)ethanamine
CID 60664517
2-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)acetic acid
CID 166263876
2-(1H-indol-3-yl)-2-(methylamino)acetic acid
CID 82469928
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate
CID 7958610
2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-methoxyphenyl)acetic acid
CID 84746345
(2R)-2-(furan-2-ylmethylamino)-2-(1H-indol-3-yl)acetic acid
CID 42536101
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7960087
N'-benzyl-N-[2-(cyclohexen-1-yl)ethyl]propanediamide
CID 108942883
N-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]-2-(1H-indol-3-yl)acetamide
CID 113053059
(2S)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid
CID 7591387

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-2-(1H-indol-3-yl)acetic acid?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-2-(1H-indol-3-yl)acetic acid (CID 84748341) is 2-[2-(cyclohexen-1-yl)ethylamino]-2-(1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethylamino]-2-(1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethylamino]-2-(1H-indol-3-yl)acetic acid is O=C(O)C(NCCC1=CCCCC1)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethylamino]-2-(1H-indol-3-yl)acetic acid?
The InChIKey is MLUUIYDXNQFCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c21-18(22)17(19-11-10-13-6-2-1-3-7-13)15-12-20-16-9-5-4-8-14(15)16/h4-6,8-9,12,17,19-20H,1-3,7,10-11H2,(H,21,22).
What are the key properties of 2-[2-(cyclohexen-1-yl)ethylamino]-2-(1H-indol-3-yl)acetic acid?
2-[2-(cyclohexen-1-yl)ethylamino]-2-(1H-indol-3-yl)acetic acid has a molecular weight of 298.39 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethylamino]-2-(1H-indol-3-yl)acetic acid is sourced from PubChem (CID 84748341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).