2-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)acetic acid

C19H20N2O3 — CID 166263876

IUPAC2-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)acetic acid
SMILESO=C(O)C(NCc1cc2c(o1)CCCC2)c1c[nH]c2ccccc12
InChIInChI=1S/C19H20N2O3/c22-19(23)18(15-11-20-16-7-3-2-6-14(15)16)21-10-13-9-12-5-1-4-8-17(12)24-13/h2-3,6-7,9,11,18,20-21H,1,4-5,8,10H2,(H,22,23)
InChIKeyCTPWNLMLOXGQIC-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.56
Rot. Bonds5

About 2-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)acetic acid

2-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)acetic acid (PubChem CID 166263876) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)acetic acid.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)acetic acid
PubChem CID166263876
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name2-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)acetic acid
SMILESO=C(O)C(NCc1cc2c(o1)CCCC2)c1c[nH]c2ccccc12
InChIInChI=1S/C19H20N2O3/c22-19(23)18(15-11-20-16-7-3-2-6-14(15)16)21-10-13-9-12-5-1-4-8-17(12)24-13/h2-3,6-7,9,11,18,20-21H,1,4-5,8,10H2,(H,22,23)
InChIKeyCTPWNLMLOXGQIC-UHFFFAOYSA-N
XLogP3.56
TPSA78.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)acetic acid with MolForge

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Related Compounds

(2R)-3-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)propanoic acid
CID 167898826
(2R)-2-(furan-2-ylmethylamino)-2-(1H-indol-3-yl)acetic acid
CID 42536101
2-[2-(cyclohexen-1-yl)ethylamino]-2-(1H-indol-3-yl)acetic acid
CID 84748341
2-(1H-indol-3-yl)-2-(methylamino)acetic acid
CID 82469928
2-(1H-indol-3-yl)-2-[2-(4-sulfamoylphenyl)ethylamino]acetic acid;hydrate
CID 67883879
(2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid
CID 2324682
2-(1H-indol-3-yl)butanedioic acid
CID 588708
4-(dimethylamino)-4-(1H-indol-3-yl)-2-methylbutanoic acid
CID 116908267
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 24685493
(2S)-3-(1H-indol-3-yl)-2-(oxiran-2-ylmethylamino)propanoic acid
CID 153333033
2-(1H-indol-3-yl)-3-methylbutanedioic acid
CID 57149405

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)acetic acid?
The IUPAC name of 2-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)acetic acid (CID 166263876) is 2-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)acetic acid.
What is the SMILES notation for 2-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)acetic acid?
The canonical SMILES for 2-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)acetic acid is O=C(O)C(NCc1cc2c(o1)CCCC2)c1c[nH]c2ccccc12.
What is the InChIKey of 2-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)acetic acid?
The InChIKey is CTPWNLMLOXGQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c22-19(23)18(15-11-20-16-7-3-2-6-14(15)16)21-10-13-9-12-5-1-4-8-17(12)24-13/h2-3,6-7,9,11,18,20-21H,1,4-5,8,10H2,(H,22,23).
What are the key properties of 2-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)acetic acid?
2-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)acetic acid has a molecular weight of 324.38 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)acetic acid is sourced from PubChem (CID 166263876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).