5-hydroxy-3-[2-[(1,2,3,4-tetrahydrocyclopenta[b]indol-2-ylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one

C28H24N4O2 — CID 164762386

IUPAC5-hydroxy-3-[2-[(1,2,3,4-tetrahydrocyclopenta[b]indol-2-ylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NC(c2c(CNC3Cc4[nH]c5ccccc5c4C3)[nH]c3ccccc23)c2cc(O)ccc21
InChIInChI=1S/C28H24N4O2/c33-16-9-10-18-21(13-16)27(32-28(18)34)26-19-6-2-4-8-23(19)31-25(26)14-29-15-11-20-17-5-1-3-7-22(17)30-24(20)12-15/h1-10,13,15,27,29-31,33H,11-12,14H2,(H,32,34)
InChIKeyIWFGXHMYKOUAPX-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.44
Rot. Bonds4

About 5-hydroxy-3-[2-[(1,2,3,4-tetrahydrocyclopenta[b]indol-2-ylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one

5-hydroxy-3-[2-[(1,2,3,4-tetrahydrocyclopenta[b]indol-2-ylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one (PubChem CID 164762386) has the molecular formula C28H24N4O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 5-hydroxy-3-[2-[(1,2,3,4-tetrahydrocyclopenta[b]indol-2-ylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-hydroxy-3-[2-[(1,2,3,4-tetrahydrocyclopenta[b]indol-2-ylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
PubChem CID164762386
Molecular FormulaC28H24N4O2
Molecular Weight448.53 g/mol
Exact Mass448.19
IUPAC Name5-hydroxy-3-[2-[(1,2,3,4-tetrahydrocyclopenta[b]indol-2-ylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NC(c2c(CNC3Cc4[nH]c5ccccc5c4C3)[nH]c3ccccc23)c2cc(O)ccc21
InChIInChI=1S/C28H24N4O2/c33-16-9-10-18-21(13-16)27(32-28(18)34)26-19-6-2-4-8-23(19)31-25(26)14-29-15-11-20-17-5-1-3-7-22(17)30-24(20)12-15/h1-10,13,15,27,29-31,33H,11-12,14H2,(H,32,34)
InChIKeyIWFGXHMYKOUAPX-UHFFFAOYSA-N
XLogP4.44
TPSA92.94 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylmethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
CID 164762390
(3R)-3-[2-(2,5-dihydropyrrol-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 154691271
(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
3-[2-[(3,4-dihydropyridin-2-ylmethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 170136614
(3R)-3-[2-(cyclohept-3-en-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 170135823
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
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-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 154691248
5-amino-3-[2-(hydroxymethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one;3-(6-amino-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde
CID 165084436
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-[(dimethylamino)methyl]-5-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 154691232

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-[2-[(1,2,3,4-tetrahydrocyclopenta[b]indol-2-ylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 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) is 5-hydroxy-3-[2-[(1,2,3,4-tetrahydrocyclopenta[b]indol-2-ylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-hydroxy-3-[2-[(1,2,3,4-tetrahydrocyclopenta[b]indol-2-ylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-hydroxy-3-[2-[(1,2,3,4-tetrahydrocyclopenta[b]indol-2-ylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one is O=C1NC(c2c(CNC3Cc4[nH]c5ccccc5c4C3)[nH]c3ccccc23)c2cc(O)ccc21.
What is the InChIKey of 5-hydroxy-3-[2-[(1,2,3,4-tetrahydrocyclopenta[b]indol-2-ylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is IWFGXHMYKOUAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2/c33-16-9-10-18-21(13-16)27(32-28(18)34)26-19-6-2-4-8-23(19)31-25(26)14-29-15-11-20-17-5-1-3-7-22(17)30-24(20)12-15/h1-10,13,15,27,29-31,33H,11-12,14H2,(H,32,34).
What are the key properties of 5-hydroxy-3-[2-[(1,2,3,4-tetrahydrocyclopenta[b]indol-2-ylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one?
5-hydroxy-3-[2-[(1,2,3,4-tetrahydrocyclopenta[b]indol-2-ylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 448.53 g/mol, XLogP of 4.44, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-[2-[(1,2,3,4-tetrahydrocyclopenta[b]indol-2-ylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 164762386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).