(E)-1-[2-(2,3-dihydroindole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one

C26H28N2O2 — CID 86776117

IUPAC(E)-1-[2-(2,3-dihydroindole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(C1CC2CCCCC2N1C(=O)/C=C/c1ccccc1)N1CCc2ccccc21
InChIInChI=1S/C26H28N2O2/c29-25(15-14-19-8-2-1-3-9-19)28-23-13-7-5-11-21(23)18-24(28)26(30)27-17-16-20-10-4-6-12-22(20)27/h1-4,6,8-10,12,14-15,21,23-24H,5,7,11,13,16-18H2/b15-14+
InChIKeyDBQGXDCFSAKHND-CCEZHUSRSA-N
MW400.52 g/mol
LogP4.45
Rot. Bonds3

About (E)-1-[2-(2,3-dihydroindole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[2-(2,3-dihydroindole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 86776117) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is (E)-1-[2-(2,3-dihydroindole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(2,3-dihydroindole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one
PubChem CID86776117
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name(E)-1-[2-(2,3-dihydroindole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(C1CC2CCCCC2N1C(=O)/C=C/c1ccccc1)N1CCc2ccccc21
InChIInChI=1S/C26H28N2O2/c29-25(15-14-19-8-2-1-3-9-19)28-23-13-7-5-11-21(23)18-24(28)26(30)27-17-16-20-10-4-6-12-22(20)27/h1-4,6,8-10,12,14-15,21,23-24H,5,7,11,13,16-18H2/b15-14+
InChIKeyDBQGXDCFSAKHND-CCEZHUSRSA-N
XLogP4.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2,3-dihydroindol-1-yl)-3-phenylprop-2-en-1-one
CID 708145
(E)-1-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one
CID 86776107
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-(2,3-dihydroindol-1-yl)methanone
CID 124554087
3-(3-bromophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 5139349
(2S,3aS,7aR)-1-[(Z)-3-(furan-2-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129353997
trans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxylic acid
CID 7101559
(2R,5S)-5-(2,3-dihydroindole-1-carbonyl)oxolane-2-carboxylic acid
CID 102944186
2,3-dihydroindol-1-yl-(3-methylpiperidin-2-yl)methanone
CID 62340975
(E)-1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 17426182
(E)-1-[(5aS,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-3-phenylprop-2-en-1-one
CID 110124447
(E)-1-(2,6-dimethylpiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 5371862
1-[3-(2,3-dihydroindole-1-carbonyl)azetidin-1-yl]ethanone
CID 90511233

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(2,3-dihydroindole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[2-(2,3-dihydroindole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one (CID 86776117) is (E)-1-[2-(2,3-dihydroindole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(2,3-dihydroindole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(2,3-dihydroindole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one is O=C(C1CC2CCCCC2N1C(=O)/C=C/c1ccccc1)N1CCc2ccccc21.
What is the InChIKey of (E)-1-[2-(2,3-dihydroindole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is DBQGXDCFSAKHND-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H28N2O2/c29-25(15-14-19-8-2-1-3-9-19)28-23-13-7-5-11-21(23)18-24(28)26(30)27-17-16-20-10-4-6-12-22(20)27/h1-4,6,8-10,12,14-15,21,23-24H,5,7,11,13,16-18H2/b15-14+.
What are the key properties of (E)-1-[2-(2,3-dihydroindole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[2-(2,3-dihydroindole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 400.52 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(2,3-dihydroindole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 86776117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).