1-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid

C20H19NO4 — CID 136549512

IUPAC1-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)Cc2ccc3c(c2)CCCO3)c2ccccc21
InChIInChI=1S/C20H19NO4/c22-19(11-13-7-8-18-14(10-13)4-3-9-25-18)21-12-16(20(23)24)15-5-1-2-6-17(15)21/h1-2,5-8,10,16H,3-4,9,11-12H2,(H,23,24)
InChIKeyNVEZFKNDCKDUCP-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.77
Rot. Bonds3

About 1-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid

1-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 136549512) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID136549512
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name1-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)Cc2ccc3c(c2)CCCO3)c2ccccc21
InChIInChI=1S/C20H19NO4/c22-19(11-13-7-8-18-14(10-13)4-3-9-25-18)21-12-16(20(23)24)15-5-1-2-6-17(15)21/h1-2,5-8,10,16H,3-4,9,11-12H2,(H,23,24)
InChIKeyNVEZFKNDCKDUCP-UHFFFAOYSA-N
XLogP2.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-phenylacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80563027
2-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110771138
(2R)-4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]morpholine-2-carboxylic acid
CID 124963505
1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691484
2-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212655
2-(3,4-dihydro-2H-chromen-6-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110771158
2-(1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 71938374
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 110609295
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 110801709
1-(2-benzo[e][1]benzofuran-2-ylacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 146091393
1-(1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 96669750
(2R)-4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 40986506

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid (CID 136549512) is 1-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid is O=C(O)C1CN(C(=O)Cc2ccc3c(c2)CCCO3)c2ccccc21.
What is the InChIKey of 1-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is NVEZFKNDCKDUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c22-19(11-13-7-8-18-14(10-13)4-3-9-25-18)21-12-16(20(23)24)15-5-1-2-6-17(15)21/h1-2,5-8,10,16H,3-4,9,11-12H2,(H,23,24).
What are the key properties of 1-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid?
1-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 337.38 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 136549512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).