(E)-3-(2-chlorophenyl)-1-[6-[2-(diethylamino)ethoxy]-5-methoxy-2,3-dihydroindol-1-yl]prop-2-en-1-one

C24H29ClN2O3 — CID 10159682

IUPAC(E)-3-(2-chlorophenyl)-1-[6-[2-(diethylamino)ethoxy]-5-methoxy-2,3-dihydroindol-1-yl]prop-2-en-1-one
SMILESCCN(CC)CCOc1cc2c(cc1OC)CCN2C(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C24H29ClN2O3/c1-4-26(5-2)14-15-30-23-17-21-19(16-22(23)29-3)12-13-27(21)24(28)11-10-18-8-6-7-9-20(18)25/h6-11,16-17H,4-5,12-15H2,1-3H3/b11-10+
InChIKeyZWCOKXBFRGYOQX-ZHACJKMWSA-N
MW428.96 g/mol
LogP4.67
Rot. Bonds9

About (E)-3-(2-chlorophenyl)-1-[6-[2-(diethylamino)ethoxy]-5-methoxy-2,3-dihydroindol-1-yl]prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-[6-[2-(diethylamino)ethoxy]-5-methoxy-2,3-dihydroindol-1-yl]prop-2-en-1-one (PubChem CID 10159682) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[6-[2-(diethylamino)ethoxy]-5-methoxy-2,3-dihydroindol-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-[6-[2-(diethylamino)ethoxy]-5-methoxy-2,3-dihydroindol-1-yl]prop-2-en-1-one
PubChem CID10159682
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Name(E)-3-(2-chlorophenyl)-1-[6-[2-(diethylamino)ethoxy]-5-methoxy-2,3-dihydroindol-1-yl]prop-2-en-1-one
SMILESCCN(CC)CCOc1cc2c(cc1OC)CCN2C(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C24H29ClN2O3/c1-4-26(5-2)14-15-30-23-17-21-19(16-22(23)29-3)12-13-27(21)24(28)11-10-18-8-6-7-9-20(18)25/h6-11,16-17H,4-5,12-15H2,1-3H3/b11-10+
InChIKeyZWCOKXBFRGYOQX-ZHACJKMWSA-N
XLogP4.67
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-chlorophenyl)-1-[6-[2-(diethylamino)ethoxy]-5-methoxy-2,3-dihydroindol-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-[6-[2-(diethylamino)ethoxy]-5-methoxy-2,3-dihydroindol-1-yl]prop-2-en-1-one (CID 10159682) is (E)-3-(2-chlorophenyl)-1-[6-[2-(diethylamino)ethoxy]-5-methoxy-2,3-dihydroindol-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[6-[2-(diethylamino)ethoxy]-5-methoxy-2,3-dihydroindol-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[6-[2-(diethylamino)ethoxy]-5-methoxy-2,3-dihydroindol-1-yl]prop-2-en-1-one is CCN(CC)CCOc1cc2c(cc1OC)CCN2C(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[6-[2-(diethylamino)ethoxy]-5-methoxy-2,3-dihydroindol-1-yl]prop-2-en-1-one?
The InChIKey is ZWCOKXBFRGYOQX-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c1-4-26(5-2)14-15-30-23-17-21-19(16-22(23)29-3)12-13-27(21)24(28)11-10-18-8-6-7-9-20(18)25/h6-11,16-17H,4-5,12-15H2,1-3H3/b11-10+.
What are the key properties of (E)-3-(2-chlorophenyl)-1-[6-[2-(diethylamino)ethoxy]-5-methoxy-2,3-dihydroindol-1-yl]prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-[6-[2-(diethylamino)ethoxy]-5-methoxy-2,3-dihydroindol-1-yl]prop-2-en-1-one has a molecular weight of 428.96 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-[6-[2-(diethylamino)ethoxy]-5-methoxy-2,3-dihydroindol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 10159682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).