3-(1-tert-butyltetrazol-5-yl)-2-[2-(1H-indol-3-yl)ethyl]-3H-isoindol-1-one

C23H24N6O — CID 53301699

IUPAC3-(1-tert-butyltetrazol-5-yl)-2-[2-(1H-indol-3-yl)ethyl]-3H-isoindol-1-one
SMILESCC(C)(C)n1nnnc1C1c2ccccc2C(=O)N1CCc1c[nH]c2ccccc12
InChIInChI=1S/C23H24N6O/c1-23(2,3)29-21(25-26-27-29)20-17-9-4-5-10-18(17)22(30)28(20)13-12-15-14-24-19-11-7-6-8-16(15)19/h4-11,14,20,24H,12-13H2,1-3H3
InChIKeyNLPMRGMMJNYDOU-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.70
Rot. Bonds4

About 3-(1-tert-butyltetrazol-5-yl)-2-[2-(1H-indol-3-yl)ethyl]-3H-isoindol-1-one

3-(1-tert-butyltetrazol-5-yl)-2-[2-(1H-indol-3-yl)ethyl]-3H-isoindol-1-one (PubChem CID 53301699) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 3-(1-tert-butyltetrazol-5-yl)-2-[2-(1H-indol-3-yl)ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(1-tert-butyltetrazol-5-yl)-2-[2-(1H-indol-3-yl)ethyl]-3H-isoindol-1-one
PubChem CID53301699
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name3-(1-tert-butyltetrazol-5-yl)-2-[2-(1H-indol-3-yl)ethyl]-3H-isoindol-1-one
SMILESCC(C)(C)n1nnnc1C1c2ccccc2C(=O)N1CCc1c[nH]c2ccccc12
InChIInChI=1S/C23H24N6O/c1-23(2,3)29-21(25-26-27-29)20-17-9-4-5-10-18(17)22(30)28(20)13-12-15-14-24-19-11-7-6-8-16(15)19/h4-11,14,20,24H,12-13H2,1-3H3
InChIKeyNLPMRGMMJNYDOU-UHFFFAOYSA-N
XLogP3.70
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-4,4-dimethyl-3H-isoquinolin-1-one
CID 101020470
3-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N,N-dimethylpropanamide
CID 40963917
(2R)-3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 1092602
(4S)-5-[2-(1H-indol-3-yl)ethyl]-4-(2-methoxyphenyl)-3-methyl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 41063299
1-(1-tert-butyltetrazol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]butan-1-amine
CID 102124658
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108696530
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 51439980
5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 4614159
(4R)-5-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-pyridin-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 51460995
4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzamide
CID 90671302
2-[3-(1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906585
N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 45490449

Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butyltetrazol-5-yl)-2-[2-(1H-indol-3-yl)ethyl]-3H-isoindol-1-one?
The IUPAC name of 3-(1-tert-butyltetrazol-5-yl)-2-[2-(1H-indol-3-yl)ethyl]-3H-isoindol-1-one (CID 53301699) is 3-(1-tert-butyltetrazol-5-yl)-2-[2-(1H-indol-3-yl)ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-(1-tert-butyltetrazol-5-yl)-2-[2-(1H-indol-3-yl)ethyl]-3H-isoindol-1-one?
The canonical SMILES for 3-(1-tert-butyltetrazol-5-yl)-2-[2-(1H-indol-3-yl)ethyl]-3H-isoindol-1-one is CC(C)(C)n1nnnc1C1c2ccccc2C(=O)N1CCc1c[nH]c2ccccc12.
What is the InChIKey of 3-(1-tert-butyltetrazol-5-yl)-2-[2-(1H-indol-3-yl)ethyl]-3H-isoindol-1-one?
The InChIKey is NLPMRGMMJNYDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c1-23(2,3)29-21(25-26-27-29)20-17-9-4-5-10-18(17)22(30)28(20)13-12-15-14-24-19-11-7-6-8-16(15)19/h4-11,14,20,24H,12-13H2,1-3H3.
What are the key properties of 3-(1-tert-butyltetrazol-5-yl)-2-[2-(1H-indol-3-yl)ethyl]-3H-isoindol-1-one?
3-(1-tert-butyltetrazol-5-yl)-2-[2-(1H-indol-3-yl)ethyl]-3H-isoindol-1-one has a molecular weight of 400.49 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butyltetrazol-5-yl)-2-[2-(1H-indol-3-yl)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 53301699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).