(4S)-4-(1H-indol-3-yl)-5,5-diphenylcyclopent-2-en-1-one

C50H38N2O2 — CID 139095017

IUPAC(4S)-4-(1H-indol-3-yl)-5,5-diphenylcyclopent-2-en-1-one
SMILESO=C1C=C[C@@H](c2c[nH]c3ccccc23)C1(c1ccccc1)c1ccccc1.O=C1C=C[C@@H](c2c[nH]c3ccccc23)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/2C25H19NO/c2*27-24-16-15-22(21-17-26-23-14-8-7-13-20(21)23)25(24,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h2*1-17,22,26H/t2*22-/m00/s1
InChIKeyGBYDSITUCZOIFG-DKHSGRLGSA-N
MW698.87 g/mol
LogP10.75
Rot. Bonds6

About (4S)-4-(1H-indol-3-yl)-5,5-diphenylcyclopent-2-en-1-one

(4S)-4-(1H-indol-3-yl)-5,5-diphenylcyclopent-2-en-1-one (PubChem CID 139095017) has the molecular formula C50H38N2O2 and a molecular weight of 698.87 g/mol. Its IUPAC name is (4S)-4-(1H-indol-3-yl)-5,5-diphenylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-(1H-indol-3-yl)-5,5-diphenylcyclopent-2-en-1-one
PubChem CID139095017
Molecular FormulaC50H38N2O2
Molecular Weight698.87 g/mol
Exact Mass698.29
IUPAC Name(4S)-4-(1H-indol-3-yl)-5,5-diphenylcyclopent-2-en-1-one
SMILESO=C1C=C[C@@H](c2c[nH]c3ccccc23)C1(c1ccccc1)c1ccccc1.O=C1C=C[C@@H](c2c[nH]c3ccccc23)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/2C25H19NO/c2*27-24-16-15-22(21-17-26-23-14-8-7-13-20(21)23)25(24,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h2*1-17,22,26H/t2*22-/m00/s1
InChIKeyGBYDSITUCZOIFG-DKHSGRLGSA-N
XLogP10.75
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 510.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-(1H-indol-3-yl)-5,5-diphenylcyclopent-2-en-1-one
CID 164668605
3-imino-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
CID 56977887
4-(1H-indol-3-yl)azetidin-2-one
CID 55255346
(5S)-5-(1H-indol-3-yl)-1,3-oxazolidine-2,4-dione
CID 125484828
(5R)-5-(1H-indol-3-yl)-1,3-oxazolidine-2,4-dione
CID 125484827
(3R,4S)-4-(1H-indol-3-yl)-2-oxopyrrolidine-3-carboxylic acid
CID 15516005
4-bromo-3-(1H-indol-3-yl)-1,3-dihydroindol-2-one
CID 155758572
(3S)-3-(1H-indol-3-yl)-3H-2-benzofuran-1-one
CID 36690022
3-(1H-indol-3-yl)oxiran-2-ol
CID 123804780
2-(1H-indol-3-yl)-4H-1,4-benzothiazin-3-one
CID 4794447
1,3-bis(1H-indol-3-yl)-3H-pyrrol-2-one
CID 10425726
(3R)-3-(1H-indol-3-yl)-1-phenylpyrrolidine-2,5-dione
CID 919331

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1H-indol-3-yl)-5,5-diphenylcyclopent-2-en-1-one?
The IUPAC name of (4S)-4-(1H-indol-3-yl)-5,5-diphenylcyclopent-2-en-1-one (CID 139095017) is (4S)-4-(1H-indol-3-yl)-5,5-diphenylcyclopent-2-en-1-one.
What is the SMILES notation for (4S)-4-(1H-indol-3-yl)-5,5-diphenylcyclopent-2-en-1-one?
The canonical SMILES for (4S)-4-(1H-indol-3-yl)-5,5-diphenylcyclopent-2-en-1-one is O=C1C=C[C@@H](c2c[nH]c3ccccc23)C1(c1ccccc1)c1ccccc1.O=C1C=C[C@@H](c2c[nH]c3ccccc23)C1(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S)-4-(1H-indol-3-yl)-5,5-diphenylcyclopent-2-en-1-one?
The InChIKey is GBYDSITUCZOIFG-DKHSGRLGSA-N. The full InChI is InChI=1S/2C25H19NO/c2*27-24-16-15-22(21-17-26-23-14-8-7-13-20(21)23)25(24,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h2*1-17,22,26H/t2*22-/m00/s1.
What are the key properties of (4S)-4-(1H-indol-3-yl)-5,5-diphenylcyclopent-2-en-1-one?
(4S)-4-(1H-indol-3-yl)-5,5-diphenylcyclopent-2-en-1-one has a molecular weight of 698.87 g/mol, XLogP of 10.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1H-indol-3-yl)-5,5-diphenylcyclopent-2-en-1-one is sourced from PubChem (CID 139095017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).