(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)prop-2-en-1-one;ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoic acid

C44H46N4O5 — CID 158852516

IUPAC(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)prop-2-en-1-one;ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoic acid
SMILESCCOC(=O)/C=C/c1c[nH]c2ccccc12.O=C(/C=C/c1c[nH]c2ccccc12)N1CCCC2CCCCC21.O=C(O)/C=C/c1c[nH]c2ccccc12
InChIInChI=1S/C20H24N2O.C13H13NO2.C11H9NO2/c23-20(22-13-5-7-15-6-1-4-10-19(15)22)12-11-16-14-21-18-9-3-2-8-17(16)18;1-2-16-13(15)8-7-10-9-14-12-6-4-3-5-11(10)12;13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h2-3,8-9,11-12,14-15,19,21H,1,4-7,10,13H2;3-9,14H,2H2,1H3;1-7,12H,(H,13,14)/b12-11+;8-7+;6-5+
InChIKeyIZQHTQRBYUJLRM-MNTVEDIPSA-N
MW710.88 g/mol
LogP9.37
Rot. Bonds7

About (E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)prop-2-en-1-one;ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoic acid

(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)prop-2-en-1-one;ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoic acid (PubChem CID 158852516) has the molecular formula C44H46N4O5 and a molecular weight of 710.88 g/mol. Its IUPAC name is (E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)prop-2-en-1-one;ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)prop-2-en-1-one;ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoic acid
PubChem CID158852516
Molecular FormulaC44H46N4O5
Molecular Weight710.88 g/mol
Exact Mass710.35
IUPAC Name(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)prop-2-en-1-one;ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoic acid
SMILESCCOC(=O)/C=C/c1c[nH]c2ccccc12.O=C(/C=C/c1c[nH]c2ccccc12)N1CCCC2CCCCC21.O=C(O)/C=C/c1c[nH]c2ccccc12
InChIInChI=1S/C20H24N2O.C13H13NO2.C11H9NO2/c23-20(22-13-5-7-15-6-1-4-10-19(15)22)12-11-16-14-21-18-9-3-2-8-17(16)18;1-2-16-13(15)8-7-10-9-14-12-6-4-3-5-11(10)12;13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h2-3,8-9,11-12,14-15,19,21H,1,4-7,10,13H2;3-9,14H,2H2,1H3;1-7,12H,(H,13,14)/b12-11+;8-7+;6-5+
InChIKeyIZQHTQRBYUJLRM-MNTVEDIPSA-N
XLogP9.37
TPSA131.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.88
LogP ≤ 59.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)prop-2-en-1-one;ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)prop-2-en-1-one;ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)prop-2-en-1-one;ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoic acid (CID 158852516) is (E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)prop-2-en-1-one;ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)prop-2-en-1-one;ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)prop-2-en-1-one;ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoic acid is CCOC(=O)/C=C/c1c[nH]c2ccccc12.O=C(/C=C/c1c[nH]c2ccccc12)N1CCCC2CCCCC21.O=C(O)/C=C/c1c[nH]c2ccccc12.
What is the InChIKey of (E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)prop-2-en-1-one;ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoic acid?
The InChIKey is IZQHTQRBYUJLRM-MNTVEDIPSA-N. The full InChI is InChI=1S/C20H24N2O.C13H13NO2.C11H9NO2/c23-20(22-13-5-7-15-6-1-4-10-19(15)22)12-11-16-14-21-18-9-3-2-8-17(16)18;1-2-16-13(15)8-7-10-9-14-12-6-4-3-5-11(10)12;13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h2-3,8-9,11-12,14-15,19,21H,1,4-7,10,13H2;3-9,14H,2H2,1H3;1-7,12H,(H,13,14)/b12-11+;8-7+;6-5+.
What are the key properties of (E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)prop-2-en-1-one;ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoic acid?
(E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)prop-2-en-1-one;ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoic acid has a molecular weight of 710.88 g/mol, XLogP of 9.37, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)prop-2-en-1-one;ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 158852516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).