1-[(4-methoxyphenyl)methyl]-3-phenyl-5,6,7,7a-tetrahydro-4H-indol-2-one

C22H23NO2 — CID 11439021

IUPAC1-[(4-methoxyphenyl)methyl]-3-phenyl-5,6,7,7a-tetrahydro-4H-indol-2-one
SMILESCOc1ccc(CN2C(=O)C(c3ccccc3)=C3CCCCC32)cc1
InChIInChI=1S/C22H23NO2/c1-25-18-13-11-16(12-14-18)15-23-20-10-6-5-9-19(20)21(22(23)24)17-7-3-2-4-8-17/h2-4,7-8,11-14,20H,5-6,9-10,15H2,1H3
InChIKeyNDVFWBKJZYYUKL-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.43
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]-3-phenyl-5,6,7,7a-tetrahydro-4H-indol-2-one

1-[(4-methoxyphenyl)methyl]-3-phenyl-5,6,7,7a-tetrahydro-4H-indol-2-one (PubChem CID 11439021) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-phenyl-5,6,7,7a-tetrahydro-4H-indol-2-one.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-phenyl-5,6,7,7a-tetrahydro-4H-indol-2-one
PubChem CID11439021
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-phenyl-5,6,7,7a-tetrahydro-4H-indol-2-one
SMILESCOc1ccc(CN2C(=O)C(c3ccccc3)=C3CCCCC32)cc1
InChIInChI=1S/C22H23NO2/c1-25-18-13-11-16(12-14-18)15-23-20-10-6-5-9-19(20)21(22(23)24)17-7-3-2-4-8-17/h2-4,7-8,11-14,20H,5-6,9-10,15H2,1H3
InChIKeyNDVFWBKJZYYUKL-UHFFFAOYSA-N
XLogP4.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,3aS,7aS)-1-[(4-methoxyphenyl)methyl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 10664533
(3R)-2-benzyl-3-methoxy-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 40938680
1-(4-hydroxyphenyl)-3-phenyl-5,6,7,7a-tetrahydro-4H-indol-2-one
CID 21446102
4-[1-[(4-methoxyphenyl)methyl]piperidin-2-yl]-5-phenylpyrimidin-2-amine
CID 110266744
(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
(5S,6S)-1-[(4-methoxyphenyl)methyl]-6-phenyl-5-phenylmethoxypiperidin-2-one
CID 102479873
(5S,6R)-6-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one
CID 11235798
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110558897
(3R)-2-benzyl-3-propan-2-yloxy-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 40884554
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
(1S,2R,5S)-2-amino-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonane-7,9-dione
CID 46237312

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-phenyl-5,6,7,7a-tetrahydro-4H-indol-2-one?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-phenyl-5,6,7,7a-tetrahydro-4H-indol-2-one (CID 11439021) is 1-[(4-methoxyphenyl)methyl]-3-phenyl-5,6,7,7a-tetrahydro-4H-indol-2-one.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-phenyl-5,6,7,7a-tetrahydro-4H-indol-2-one?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-phenyl-5,6,7,7a-tetrahydro-4H-indol-2-one is COc1ccc(CN2C(=O)C(c3ccccc3)=C3CCCCC32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-phenyl-5,6,7,7a-tetrahydro-4H-indol-2-one?
The InChIKey is NDVFWBKJZYYUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-25-18-13-11-16(12-14-18)15-23-20-10-6-5-9-19(20)21(22(23)24)17-7-3-2-4-8-17/h2-4,7-8,11-14,20H,5-6,9-10,15H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-phenyl-5,6,7,7a-tetrahydro-4H-indol-2-one?
1-[(4-methoxyphenyl)methyl]-3-phenyl-5,6,7,7a-tetrahydro-4H-indol-2-one has a molecular weight of 333.43 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-phenyl-5,6,7,7a-tetrahydro-4H-indol-2-one is sourced from PubChem (CID 11439021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).