2-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione

C26H29N3O3 — CID 22875366

IUPAC2-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione
SMILESCN1CCC[C@H]1Cc1c[nH]c2ccc(OCCCCN3C(=O)c4ccccc4C3=O)cc12
InChIInChI=1S/C26H29N3O3/c1-28-12-6-7-19(28)15-18-17-27-24-11-10-20(16-23(18)24)32-14-5-4-13-29-25(30)21-8-2-3-9-22(21)26(29)31/h2-3,8-11,16-17,19,27H,4-7,12-15H2,1H3/t19-/m0/s1
InChIKeyCXQHRWZLRXEZLB-IBGZPJMESA-N
MW431.54 g/mol
LogP4.26
Rot. Bonds8

About 2-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione

2-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione (PubChem CID 22875366) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione
PubChem CID22875366
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name2-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione
SMILESCN1CCC[C@H]1Cc1c[nH]c2ccc(OCCCCN3C(=O)c4ccccc4C3=O)cc12
InChIInChI=1S/C26H29N3O3/c1-28-12-6-7-19(28)15-18-17-27-24-11-10-20(16-23(18)24)32-14-5-4-13-29-25(30)21-8-2-3-9-22(21)26(29)31/h2-3,8-11,16-17,19,27H,4-7,12-15H2,1H3/t19-/m0/s1
InChIKeyCXQHRWZLRXEZLB-IBGZPJMESA-N
XLogP4.26
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione;hydrochloride
CID 19029941
2-[3-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]propyl]-3H-isoindol-1-one
CID 177026422
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]carbamate
CID 173328235
2-[4-[(2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]butyl]-3H-isoindol-1-one
CID 176854861
5-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 15521562
2-[3-(5-methoxy-1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906584
3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine
CID 59715791
5-methoxy-3-[(1-methylazetidin-2-yl)methyl]-1H-indole
CID 19970245
5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 54476619
5-ethenyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 10220397
5-methoxy-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indole
CID 176854789
1-(2-methoxyphenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]ethanone
CID 23003773

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione (CID 22875366) is 2-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione is CN1CCC[C@H]1Cc1c[nH]c2ccc(OCCCCN3C(=O)c4ccccc4C3=O)cc12.
What is the InChIKey of 2-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione?
The InChIKey is CXQHRWZLRXEZLB-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29N3O3/c1-28-12-6-7-19(28)15-18-17-27-24-11-10-20(16-23(18)24)32-14-5-4-13-29-25(30)21-8-2-3-9-22(21)26(29)31/h2-3,8-11,16-17,19,27H,4-7,12-15H2,1H3/t19-/m0/s1.
What are the key properties of 2-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione?
2-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione has a molecular weight of 431.54 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione is sourced from PubChem (CID 22875366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).