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

C22H25NO2 — CID 10664533

IUPAC(3R,3aS,7aS)-1-[(4-methoxyphenyl)methyl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
SMILESCOc1ccc(CN2C(=O)[C@@H](c3ccccc3)[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C22H25NO2/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/h2-4,7-8,11-14,19-21H,5-6,9-10,15H2,1H3/t19-,20+,21+/m1/s1
InChIKeyVVKBHVQHQSCQIZ-HKBOAZHASA-N
MW335.45 g/mol
LogP4.38
Rot. Bonds4

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

(3R,3aS,7aS)-1-[(4-methoxyphenyl)methyl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one (PubChem CID 10664533) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (3R,3aS,7aS)-1-[(4-methoxyphenyl)methyl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one.

Molecular Properties

Compound Name(3R,3aS,7aS)-1-[(4-methoxyphenyl)methyl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
PubChem CID10664533
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name(3R,3aS,7aS)-1-[(4-methoxyphenyl)methyl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
SMILESCOc1ccc(CN2C(=O)[C@@H](c3ccccc3)[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C22H25NO2/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/h2-4,7-8,11-14,19-21H,5-6,9-10,15H2,1H3/t19-,20+,21+/m1/s1
InChIKeyVVKBHVQHQSCQIZ-HKBOAZHASA-N
XLogP4.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-phenyl-5,6,7,7a-tetrahydro-4H-indol-2-one
CID 11439021
(3R,3aS,7aR)-1-benzyl-3-chloro-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 102256466
5-(bromomethyl)-1-[(4-methoxyphenyl)methyl]-6-phenylpiperidin-2-one
CID 122621996
1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylpyrrolidine-3-carbaldehyde
CID 138523430
(5S,6S)-1-[(4-methoxyphenyl)methyl]-6-phenyl-5-phenylmethoxypiperidin-2-one
CID 102479873
(3R,4S)-3-ethenyl-1-[(4-methoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 10266407
1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenylpiperazine-2,5-dione
CID 134833560
3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one
CID 154983171
(3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one
CID 154598200
(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
(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
CID 14190975

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aS)-1-[(4-methoxyphenyl)methyl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The IUPAC name of (3R,3aS,7aS)-1-[(4-methoxyphenyl)methyl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one (CID 10664533) is (3R,3aS,7aS)-1-[(4-methoxyphenyl)methyl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one.
What is the SMILES notation for (3R,3aS,7aS)-1-[(4-methoxyphenyl)methyl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The canonical SMILES for (3R,3aS,7aS)-1-[(4-methoxyphenyl)methyl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one is COc1ccc(CN2C(=O)[C@@H](c3ccccc3)[C@@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of (3R,3aS,7aS)-1-[(4-methoxyphenyl)methyl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The InChIKey is VVKBHVQHQSCQIZ-HKBOAZHASA-N. The full InChI is InChI=1S/C22H25NO2/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/h2-4,7-8,11-14,19-21H,5-6,9-10,15H2,1H3/t19-,20+,21+/m1/s1.
What are the key properties of (3R,3aS,7aS)-1-[(4-methoxyphenyl)methyl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
(3R,3aS,7aS)-1-[(4-methoxyphenyl)methyl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one has a molecular weight of 335.45 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aS)-1-[(4-methoxyphenyl)methyl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one is sourced from PubChem (CID 10664533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).