(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-[5-methoxy-6-(2-morpholin-4-ylethoxy)-2,3-dihydroindol-1-yl]prop-2-en-1-one

C25H27BrN2O6 — CID 10186800

IUPAC(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-[5-methoxy-6-(2-morpholin-4-ylethoxy)-2,3-dihydroindol-1-yl]prop-2-en-1-one
SMILESCOc1cc2c(cc1OCCN1CCOCC1)N(C(=O)/C=C/c1cc3c(cc1Br)OCO3)CC2
InChIInChI=1S/C25H27BrN2O6/c1-30-21-13-18-4-5-28(20(18)15-24(21)32-11-8-27-6-9-31-10-7-27)25(29)3-2-17-12-22-23(14-19(17)26)34-16-33-22/h2-3,12-15H,4-11,16H2,1H3/b3-2+
InChIKeyDWDDPBBYCZLGRI-NSCUHMNNSA-N
MW531.40 g/mol
LogP3.50
Rot. Bonds7

About (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-[5-methoxy-6-(2-morpholin-4-ylethoxy)-2,3-dihydroindol-1-yl]prop-2-en-1-one

(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-[5-methoxy-6-(2-morpholin-4-ylethoxy)-2,3-dihydroindol-1-yl]prop-2-en-1-one (PubChem CID 10186800) has the molecular formula C25H27BrN2O6 and a molecular weight of 531.40 g/mol. Its IUPAC name is (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-[5-methoxy-6-(2-morpholin-4-ylethoxy)-2,3-dihydroindol-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-[5-methoxy-6-(2-morpholin-4-ylethoxy)-2,3-dihydroindol-1-yl]prop-2-en-1-one
PubChem CID10186800
Molecular FormulaC25H27BrN2O6
Molecular Weight531.40 g/mol
Exact Mass530.11
IUPAC Name(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-[5-methoxy-6-(2-morpholin-4-ylethoxy)-2,3-dihydroindol-1-yl]prop-2-en-1-one
SMILESCOc1cc2c(cc1OCCN1CCOCC1)N(C(=O)/C=C/c1cc3c(cc1Br)OCO3)CC2
InChIInChI=1S/C25H27BrN2O6/c1-30-21-13-18-4-5-28(20(18)15-24(21)32-11-8-27-6-9-31-10-7-27)25(29)3-2-17-12-22-23(14-19(17)26)34-16-33-22/h2-3,12-15H,4-11,16H2,1H3/b3-2+
InChIKeyDWDDPBBYCZLGRI-NSCUHMNNSA-N
XLogP3.50
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(6-bromo-1,3-benzodioxol-5-yl)-1-[5-methoxy-6-(2-morpholin-4-ylethoxy)-2,3-dihydroindol-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-[5-methoxy-6-(2-morpholin-4-ylethoxy)-2,3-dihydroindol-1-yl]prop-2-en-1-one (CID 10186800) is (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-[5-methoxy-6-(2-morpholin-4-ylethoxy)-2,3-dihydroindol-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-[5-methoxy-6-(2-morpholin-4-ylethoxy)-2,3-dihydroindol-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-[5-methoxy-6-(2-morpholin-4-ylethoxy)-2,3-dihydroindol-1-yl]prop-2-en-1-one is COc1cc2c(cc1OCCN1CCOCC1)N(C(=O)/C=C/c1cc3c(cc1Br)OCO3)CC2.
What is the InChIKey of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-[5-methoxy-6-(2-morpholin-4-ylethoxy)-2,3-dihydroindol-1-yl]prop-2-en-1-one?
The InChIKey is DWDDPBBYCZLGRI-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H27BrN2O6/c1-30-21-13-18-4-5-28(20(18)15-24(21)32-11-8-27-6-9-31-10-7-27)25(29)3-2-17-12-22-23(14-19(17)26)34-16-33-22/h2-3,12-15H,4-11,16H2,1H3/b3-2+.
What are the key properties of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-[5-methoxy-6-(2-morpholin-4-ylethoxy)-2,3-dihydroindol-1-yl]prop-2-en-1-one?
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-[5-methoxy-6-(2-morpholin-4-ylethoxy)-2,3-dihydroindol-1-yl]prop-2-en-1-one has a molecular weight of 531.40 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-[5-methoxy-6-(2-morpholin-4-ylethoxy)-2,3-dihydroindol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 10186800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).