3-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethyl-1-(2-phenylethyl)indol-2-one

C27H29NO3 — CID 90437854

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethyl-1-(2-phenylethyl)indol-2-one
SMILESCOc1ccc(CC2(C)C(=O)N(CCc3ccccc3)c3ccc(C)cc32)cc1OC
InChIInChI=1S/C27H29NO3/c1-19-10-12-23-22(16-19)27(2,18-21-11-13-24(30-3)25(17-21)31-4)26(29)28(23)15-14-20-8-6-5-7-9-20/h5-13,16-17H,14-15,18H2,1-4H3
InChIKeyGWVWZEVGSCMHQK-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.10
Rot. Bonds7

About 3-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethyl-1-(2-phenylethyl)indol-2-one

3-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethyl-1-(2-phenylethyl)indol-2-one (PubChem CID 90437854) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethyl-1-(2-phenylethyl)indol-2-one.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethyl-1-(2-phenylethyl)indol-2-one
PubChem CID90437854
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethyl-1-(2-phenylethyl)indol-2-one
SMILESCOc1ccc(CC2(C)C(=O)N(CCc3ccccc3)c3ccc(C)cc32)cc1OC
InChIInChI=1S/C27H29NO3/c1-19-10-12-23-22(16-19)27(2,18-21-11-13-24(30-3)25(17-21)31-4)26(29)28(23)15-14-20-8-6-5-7-9-20/h5-13,16-17H,14-15,18H2,1-4H3
InChIKeyGWVWZEVGSCMHQK-UHFFFAOYSA-N
XLogP5.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethyl-1-(2-phenylethyl)indol-2-one?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethyl-1-(2-phenylethyl)indol-2-one (CID 90437854) is 3-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethyl-1-(2-phenylethyl)indol-2-one.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethyl-1-(2-phenylethyl)indol-2-one?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethyl-1-(2-phenylethyl)indol-2-one is COc1ccc(CC2(C)C(=O)N(CCc3ccccc3)c3ccc(C)cc32)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethyl-1-(2-phenylethyl)indol-2-one?
The InChIKey is GWVWZEVGSCMHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-19-10-12-23-22(16-19)27(2,18-21-11-13-24(30-3)25(17-21)31-4)26(29)28(23)15-14-20-8-6-5-7-9-20/h5-13,16-17H,14-15,18H2,1-4H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethyl-1-(2-phenylethyl)indol-2-one?
3-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethyl-1-(2-phenylethyl)indol-2-one has a molecular weight of 415.53 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethyl-1-(2-phenylethyl)indol-2-one is sourced from PubChem (CID 90437854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).