3-[2-[(3,4-dihydropyridin-2-ylmethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one

C23H22N4O2 — CID 170136614

IUPAC3-[2-[(3,4-dihydropyridin-2-ylmethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
SMILESO=C1NC(c2c(CNCC3=NC=CCC3)[nH]c3ccccc23)c2cc(O)ccc21
InChIInChI=1S/C23H22N4O2/c28-15-8-9-16-18(11-15)22(27-23(16)29)21-17-6-1-2-7-19(17)26-20(21)13-24-12-14-5-3-4-10-25-14/h1-2,4,6-11,22,24,26,28H,3,5,12-13H2,(H,27,29)
InChIKeyXNTRCBXXOHMBRO-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.54
Rot. Bonds5

About 3-[2-[(3,4-dihydropyridin-2-ylmethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one

3-[2-[(3,4-dihydropyridin-2-ylmethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one (PubChem CID 170136614) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 3-[2-[(3,4-dihydropyridin-2-ylmethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-[2-[(3,4-dihydropyridin-2-ylmethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
PubChem CID170136614
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name3-[2-[(3,4-dihydropyridin-2-ylmethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
SMILESO=C1NC(c2c(CNCC3=NC=CCC3)[nH]c3ccccc23)c2cc(O)ccc21
InChIInChI=1S/C23H22N4O2/c28-15-8-9-16-18(11-15)22(27-23(16)29)21-17-6-1-2-7-19(17)26-20(21)13-24-12-14-5-3-4-10-25-14/h1-2,4,6-11,22,24,26,28H,3,5,12-13H2,(H,27,29)
InChIKeyXNTRCBXXOHMBRO-UHFFFAOYSA-N
XLogP3.54
TPSA89.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(3S)-5-hydroxy-3-[2-[(1H-indol-6-ylmethylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
CID 154691285
5-hydroxy-3-[2-[[[4-[[[3-(6-hydroxy-3-oxo-1H-2-benzofuran-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
CID 154691205
(3R)-3-[2-(cyclohept-3-en-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 170135823
(3R)-3-[2-(2,5-dihydropyrrol-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 154691271
3-[2-[[6-(7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylmethylamino)hexylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 154691304
5-hydroxy-3-[2-[(1,2,3,4-tetrahydrocyclopenta[b]indol-2-ylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
CID 164762386
3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 154691248
(3S)-5-hydroxy-3-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylmethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
CID 164762390
tert-butyl 3-[6-[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]hexylamino]propanoate;3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde
CID 165069753
3-[2-[[[3-[(Z)-3-(dimethylamino)-2-(methylideneamino)prop-2-enyl]-1H-indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 170136934
3-[2-[[[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 162742320
3-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]triazol-1-yl]propyl carbamate
CID 175555581

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,4-dihydropyridin-2-ylmethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-[2-[(3,4-dihydropyridin-2-ylmethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one (CID 170136614) is 3-[2-[(3,4-dihydropyridin-2-ylmethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3-[2-[(3,4-dihydropyridin-2-ylmethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-[2-[(3,4-dihydropyridin-2-ylmethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one is O=C1NC(c2c(CNCC3=NC=CCC3)[nH]c3ccccc23)c2cc(O)ccc21.
What is the InChIKey of 3-[2-[(3,4-dihydropyridin-2-ylmethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The InChIKey is XNTRCBXXOHMBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c28-15-8-9-16-18(11-15)22(27-23(16)29)21-17-6-1-2-7-19(17)26-20(21)13-24-12-14-5-3-4-10-25-14/h1-2,4,6-11,22,24,26,28H,3,5,12-13H2,(H,27,29).
What are the key properties of 3-[2-[(3,4-dihydropyridin-2-ylmethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
3-[2-[(3,4-dihydropyridin-2-ylmethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one has a molecular weight of 386.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,4-dihydropyridin-2-ylmethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 170136614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).