2-[7-methyl-6-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl]acetic acid

C22H19NO5 — CID 21395956

IUPAC2-[7-methyl-6-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc3c(cc2n1C(=O)/C=C/c1ccccc1)OCCO3
InChIInChI=1S/C22H19NO5/c1-14-16(12-22(25)26)17-11-19-20(28-10-9-27-19)13-18(17)23(14)21(24)8-7-15-5-3-2-4-6-15/h2-8,11,13H,9-10,12H2,1H3,(H,25,26)/b8-7+
InChIKeyDVIAGKCHVWGANN-BQYQJAHWSA-N
MW377.40 g/mol
LogP3.70
Rot. Bonds4

About 2-[7-methyl-6-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl]acetic acid

2-[7-methyl-6-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl]acetic acid (PubChem CID 21395956) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[7-methyl-6-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl]acetic acid.

Molecular Properties

Compound Name2-[7-methyl-6-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl]acetic acid
PubChem CID21395956
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name2-[7-methyl-6-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc3c(cc2n1C(=O)/C=C/c1ccccc1)OCCO3
InChIInChI=1S/C22H19NO5/c1-14-16(12-22(25)26)17-11-19-20(28-10-9-27-19)13-18(17)23(14)21(24)8-7-15-5-3-2-4-6-15/h2-8,11,13H,9-10,12H2,1H3,(H,25,26)/b8-7+
InChIKeyDVIAGKCHVWGANN-BQYQJAHWSA-N
XLogP3.70
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

oxan-2-ylmethyl 2-[5-hydroxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetate
CID 89057186
2-[5-methoxy-2-methyl-1-(3-phenylprop-2-enoyl)indol-3-yl]acetaldehyde
CID 162976406
2-(4-butoxyphenyl)-N-hydroxyacetamide;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid
CID 87428484
1-[3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-3-phenylprop-2-en-1-one
CID 54554197
(E)-1-(5-methoxy-2-methyl-3-propan-2-ylindol-1-yl)-3-phenylprop-2-en-1-one
CID 21136092
2-[2-methyl-6-[(E)-3-phenylprop-2-enoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetic acid
CID 10021372
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-en-1-one
CID 5150631
2-[5-methoxy-2-methyl-1-(2-phenoxyacetyl)indol-3-yl]acetic acid
CID 154140708
2-[2,3-bis(carboxymethyl)-5-[(E)-2-phenylethenyl]phenyl]acetic acid
CID 122584891
(E)-1-(5-methylindol-1-yl)-3-phenylprop-2-en-1-one
CID 56677168
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylprop-2-enamide
CID 732540
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-N-[(E)-3-phenylprop-2-enyl]benzamide
CID 18290678

Frequently Asked Questions

What is the IUPAC name of 2-[7-methyl-6-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl]acetic acid?
The IUPAC name of 2-[7-methyl-6-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl]acetic acid (CID 21395956) is 2-[7-methyl-6-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl]acetic acid.
What is the SMILES notation for 2-[7-methyl-6-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl]acetic acid?
The canonical SMILES for 2-[7-methyl-6-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl]acetic acid is Cc1c(CC(=O)O)c2cc3c(cc2n1C(=O)/C=C/c1ccccc1)OCCO3.
What is the InChIKey of 2-[7-methyl-6-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl]acetic acid?
The InChIKey is DVIAGKCHVWGANN-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H19NO5/c1-14-16(12-22(25)26)17-11-19-20(28-10-9-27-19)13-18(17)23(14)21(24)8-7-15-5-3-2-4-6-15/h2-8,11,13H,9-10,12H2,1H3,(H,25,26)/b8-7+.
What are the key properties of 2-[7-methyl-6-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl]acetic acid?
2-[7-methyl-6-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl]acetic acid has a molecular weight of 377.40 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methyl-6-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl]acetic acid is sourced from PubChem (CID 21395956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).