(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

C17H19N3O3 — CID 66860257

IUPAC(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCOc1ccc2c(c1)N(c1c(/C=C/C(=O)O)c(C)nn1C)CC2
InChIInChI=1S/C17H19N3O3/c1-11-14(6-7-16(21)22)17(19(2)18-11)20-9-8-12-4-5-13(23-3)10-15(12)20/h4-7,10H,8-9H2,1-3H3,(H,21,22)/b7-6+
InChIKeyXKYYVILUMPNWAS-VOTSOKGWSA-N
MW313.36 g/mol
LogP2.53
Rot. Bonds4

About (E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 66860257) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID66860257
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCOc1ccc2c(c1)N(c1c(/C=C/C(=O)O)c(C)nn1C)CC2
InChIInChI=1S/C17H19N3O3/c1-11-14(6-7-16(21)22)17(19(2)18-11)20-9-8-12-4-5-13(23-3)10-15(12)20/h4-7,10H,8-9H2,1-3H3,(H,21,22)/b7-6+
InChIKeyXKYYVILUMPNWAS-VOTSOKGWSA-N
XLogP2.53
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 66860257) is (E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is COc1ccc2c(c1)N(c1c(/C=C/C(=O)O)c(C)nn1C)CC2.
What is the InChIKey of (E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is XKYYVILUMPNWAS-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-11-14(6-7-16(21)22)17(19(2)18-11)20-9-8-12-4-5-13(23-3)10-15(12)20/h4-7,10H,8-9H2,1-3H3,(H,21,22)/b7-6+.
What are the key properties of (E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 313.36 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 66860257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).