4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methylamino]pyrrolidin-2-one

C29H29N3O5 — CID 164566478

IUPAC4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methylamino]pyrrolidin-2-one
SMILESCOc1cc(-n2ccc3c(-c4ccc5c(c4)OCCO5)cccc32)cc(OC)c1CNC1CNC(=O)C1
InChIInChI=1S/C29H29N3O5/c1-34-26-14-20(15-27(35-2)23(26)17-30-19-13-29(33)31-16-19)32-9-8-22-21(4-3-5-24(22)32)18-6-7-25-28(12-18)37-11-10-36-25/h3-9,12,14-15,19,30H,10-11,13,16-17H2,1-2H3,(H,31,33)
InChIKeyISSITLFNTCMOFM-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.06
Rot. Bonds7

About 4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methylamino]pyrrolidin-2-one

4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methylamino]pyrrolidin-2-one (PubChem CID 164566478) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is 4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methylamino]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methylamino]pyrrolidin-2-one
PubChem CID164566478
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methylamino]pyrrolidin-2-one
SMILESCOc1cc(-n2ccc3c(-c4ccc5c(c4)OCCO5)cccc32)cc(OC)c1CNC1CNC(=O)C1
InChIInChI=1S/C29H29N3O5/c1-34-26-14-20(15-27(35-2)23(26)17-30-19-13-29(33)31-16-19)32-9-8-22-21(4-3-5-24(22)32)18-6-7-25-28(12-18)37-11-10-36-25/h3-9,12,14-15,19,30H,10-11,13,16-17H2,1-2H3,(H,31,33)
InChIKeyISSITLFNTCMOFM-UHFFFAOYSA-N
XLogP4.06
TPSA82.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,4R)-1-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 164566211
5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-methoxypyridine-2-carbaldehyde
CID 164566427
2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indole-1-carbonyl]-2,6-dimethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 164566273
4-[(2-methoxy-5-methylphenyl)methylamino]pyrrolidin-2-one
CID 114155202
(2S)-2-[[6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
CID 164566283
2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxyphenyl]methylamino]ethanol
CID 164620446
N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide
CID 155379378
3-[[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]methyl]-1-methylquinolin-2-one
CID 131900980
1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-phenylquinolin-2-one
CID 143375742
2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol
CID 164626699
(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxyphenyl]sulfonyl-3-methylpiperazine
CID 171385306
4-[(2-hydroxynaphthalen-1-yl)methylamino]pyrrolidin-2-one
CID 106184475

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methylamino]pyrrolidin-2-one?
The IUPAC name of 4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methylamino]pyrrolidin-2-one (CID 164566478) is 4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methylamino]pyrrolidin-2-one.
What is the SMILES notation for 4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methylamino]pyrrolidin-2-one?
The canonical SMILES for 4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methylamino]pyrrolidin-2-one is COc1cc(-n2ccc3c(-c4ccc5c(c4)OCCO5)cccc32)cc(OC)c1CNC1CNC(=O)C1.
What is the InChIKey of 4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methylamino]pyrrolidin-2-one?
The InChIKey is ISSITLFNTCMOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-34-26-14-20(15-27(35-2)23(26)17-30-19-13-29(33)31-16-19)32-9-8-22-21(4-3-5-24(22)32)18-6-7-25-28(12-18)37-11-10-36-25/h3-9,12,14-15,19,30H,10-11,13,16-17H2,1-2H3,(H,31,33).
What are the key properties of 4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methylamino]pyrrolidin-2-one?
4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methylamino]pyrrolidin-2-one has a molecular weight of 499.57 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methylamino]pyrrolidin-2-one is sourced from PubChem (CID 164566478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).