(Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide

C25H27N3O4 — CID 97359964

IUPAC(Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide
SMILESCCOc1cc2c(cc1/C=C\C(=O)Nc1ccc3ccn(CC(=O)NC)c3c1)O[C@@H](C)C2
InChIInChI=1S/C25H27N3O4/c1-4-31-22-13-19-11-16(2)32-23(19)12-18(22)6-8-24(29)27-20-7-5-17-9-10-28(21(17)14-20)15-25(30)26-3/h5-10,12-14,16H,4,11,15H2,1-3H3,(H,26,30)(H,27,29)/b8-6-/t16-/m0/s1
InChIKeyGDRAINAUOOONGS-IOBAAEILSA-N
MW433.51 g/mol
LogP3.76
Rot. Bonds7

About (Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide

(Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide (PubChem CID 97359964) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is (Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide
PubChem CID97359964
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name(Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide
SMILESCCOc1cc2c(cc1/C=C\C(=O)Nc1ccc3ccn(CC(=O)NC)c3c1)O[C@@H](C)C2
InChIInChI=1S/C25H27N3O4/c1-4-31-22-13-19-11-16(2)32-23(19)12-18(22)6-8-24(29)27-20-7-5-17-9-10-28(21(17)14-20)15-25(30)26-3/h5-10,12-14,16H,4,11,15H2,1-3H3,(H,26,30)(H,27,29)/b8-6-/t16-/m0/s1
InChIKeyGDRAINAUOOONGS-IOBAAEILSA-N
XLogP3.76
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.76
H-Bond Donors ≤ 52
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 (Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide?
The IUPAC name of (Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide (CID 97359964) is (Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide?
The canonical SMILES for (Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide is CCOc1cc2c(cc1/C=C\C(=O)Nc1ccc3ccn(CC(=O)NC)c3c1)O[C@@H](C)C2.
What is the InChIKey of (Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide?
The InChIKey is GDRAINAUOOONGS-IOBAAEILSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-4-31-22-13-19-11-16(2)32-23(19)12-18(22)6-8-24(29)27-20-7-5-17-9-10-28(21(17)14-20)15-25(30)26-3/h5-10,12-14,16H,4,11,15H2,1-3H3,(H,26,30)(H,27,29)/b8-6-/t16-/m0/s1.
What are the key properties of (Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide?
(Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide has a molecular weight of 433.51 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide is sourced from PubChem (CID 97359964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).