(3R)-3-(7-phenylmethoxy-1H-indol-3-yl)-3-prop-2-enyl-2H-isoindol-1-one

C26H22N2O2 — CID 53472915

IUPAC(3R)-3-(7-phenylmethoxy-1H-indol-3-yl)-3-prop-2-enyl-2H-isoindol-1-one
SMILESC=CC[C@@]1(c2c[nH]c3c(OCc4ccccc4)cccc23)NC(=O)c2ccccc21
InChIInChI=1S/C26H22N2O2/c1-2-15-26(21-13-7-6-11-20(21)25(29)28-26)22-16-27-24-19(22)12-8-14-23(24)30-17-18-9-4-3-5-10-18/h2-14,16,27H,1,15,17H2,(H,28,29)/t26-/m1/s1
InChIKeyWPLULFWZUWDTFW-AREMUKBSSA-N
MW394.47 g/mol
LogP5.31
Rot. Bonds6

About (3R)-3-(7-phenylmethoxy-1H-indol-3-yl)-3-prop-2-enyl-2H-isoindol-1-one

(3R)-3-(7-phenylmethoxy-1H-indol-3-yl)-3-prop-2-enyl-2H-isoindol-1-one (PubChem CID 53472915) has the molecular formula C26H22N2O2 and a molecular weight of 394.47 g/mol. Its IUPAC name is (3R)-3-(7-phenylmethoxy-1H-indol-3-yl)-3-prop-2-enyl-2H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(7-phenylmethoxy-1H-indol-3-yl)-3-prop-2-enyl-2H-isoindol-1-one
PubChem CID53472915
Molecular FormulaC26H22N2O2
Molecular Weight394.47 g/mol
Exact Mass394.17
IUPAC Name(3R)-3-(7-phenylmethoxy-1H-indol-3-yl)-3-prop-2-enyl-2H-isoindol-1-one
SMILESC=CC[C@@]1(c2c[nH]c3c(OCc4ccccc4)cccc23)NC(=O)c2ccccc21
InChIInChI=1S/C26H22N2O2/c1-2-15-26(21-13-7-6-11-20(21)25(29)28-26)22-16-27-24-19(22)12-8-14-23(24)30-17-18-9-4-3-5-10-18/h2-14,16,27H,1,15,17H2,(H,28,29)/t26-/m1/s1
InChIKeyWPLULFWZUWDTFW-AREMUKBSSA-N
XLogP5.31
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(Z)-2-nitroprop-1-enyl]-7-phenylmethoxy-1H-indole
CID 11324286
(E)-3-(7-phenylmethoxy-1H-indol-3-yl)prop-2-enamide
CID 170876586
3-hydroxy-3-prop-2-enyl-2H-isoindol-1-one
CID 14902933
N-[2-(7-phenylmethoxy-1H-indol-3-yl)ethyl]acetamide
CID 563604
4-phenylmethoxyinden-1-one
CID 11356800
3-(2-nitropropyl)-7-phenylmethoxy-1H-indole
CID 11461053
4-hydroxy-3-methyl-5-[(7-phenylmethoxy-1H-indol-3-yl)methyl]-1H-imidazol-2-one
CID 91376144
(2R)-2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 94021274
2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 22309430
(5S)-1-phenyl-5-(7-phenylmethoxy-1H-indol-3-yl)pyrrolidin-2-one
CID 102198836
2,5-bis(phenylmethoxy)-1H-pyridin-4-one
CID 54191068
N-naphthalen-1-yl-1-(2-phenylmethoxyphenyl)methanimine
CID 4644937

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(7-phenylmethoxy-1H-indol-3-yl)-3-prop-2-enyl-2H-isoindol-1-one?
The IUPAC name of (3R)-3-(7-phenylmethoxy-1H-indol-3-yl)-3-prop-2-enyl-2H-isoindol-1-one (CID 53472915) is (3R)-3-(7-phenylmethoxy-1H-indol-3-yl)-3-prop-2-enyl-2H-isoindol-1-one.
What is the SMILES notation for (3R)-3-(7-phenylmethoxy-1H-indol-3-yl)-3-prop-2-enyl-2H-isoindol-1-one?
The canonical SMILES for (3R)-3-(7-phenylmethoxy-1H-indol-3-yl)-3-prop-2-enyl-2H-isoindol-1-one is C=CC[C@@]1(c2c[nH]c3c(OCc4ccccc4)cccc23)NC(=O)c2ccccc21.
What is the InChIKey of (3R)-3-(7-phenylmethoxy-1H-indol-3-yl)-3-prop-2-enyl-2H-isoindol-1-one?
The InChIKey is WPLULFWZUWDTFW-AREMUKBSSA-N. The full InChI is InChI=1S/C26H22N2O2/c1-2-15-26(21-13-7-6-11-20(21)25(29)28-26)22-16-27-24-19(22)12-8-14-23(24)30-17-18-9-4-3-5-10-18/h2-14,16,27H,1,15,17H2,(H,28,29)/t26-/m1/s1.
What are the key properties of (3R)-3-(7-phenylmethoxy-1H-indol-3-yl)-3-prop-2-enyl-2H-isoindol-1-one?
(3R)-3-(7-phenylmethoxy-1H-indol-3-yl)-3-prop-2-enyl-2H-isoindol-1-one has a molecular weight of 394.47 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(7-phenylmethoxy-1H-indol-3-yl)-3-prop-2-enyl-2H-isoindol-1-one is sourced from PubChem (CID 53472915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).