(3R)-3-[2-(cyclohept-3-en-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one

C24H24N2O2 — CID 170135823

IUPAC(3R)-3-[2-(cyclohept-3-en-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
SMILESO=C1N[C@@H](c2c(CC3CC=CCCC3)[nH]c3ccccc23)c2cc(O)ccc21
InChIInChI=1S/C24H24N2O2/c27-16-11-12-17-19(14-16)23(26-24(17)28)22-18-9-5-6-10-20(18)25-21(22)13-15-7-3-1-2-4-8-15/h1,3,5-6,9-12,14-15,23,25,27H,2,4,7-8,13H2,(H,26,28)/t15?,23-/m1/s1
InChIKeyJKARXWQQAIAXHL-RYDFDWSBSA-N
MW372.47 g/mol
LogP5.00
Rot. Bonds3

About (3R)-3-[2-(cyclohept-3-en-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one

(3R)-3-[2-(cyclohept-3-en-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one (PubChem CID 170135823) has the molecular formula C24H24N2O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is (3R)-3-[2-(cyclohept-3-en-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3R)-3-[2-(cyclohept-3-en-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
PubChem CID170135823
Molecular FormulaC24H24N2O2
Molecular Weight372.47 g/mol
Exact Mass372.18
IUPAC Name(3R)-3-[2-(cyclohept-3-en-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
SMILESO=C1N[C@@H](c2c(CC3CC=CCCC3)[nH]c3ccccc23)c2cc(O)ccc21
InChIInChI=1S/C24H24N2O2/c27-16-11-12-17-19(14-16)23(26-24(17)28)22-18-9-5-6-10-20(18)25-21(22)13-15-7-3-1-2-4-8-15/h1,3,5-6,9-12,14-15,23,25,27H,2,4,7-8,13H2,(H,26,28)/t15?,23-/m1/s1
InChIKeyJKARXWQQAIAXHL-RYDFDWSBSA-N
XLogP5.00
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[2-(2,5-dihydropyrrol-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 154691271
3-[2-[(3,4-dihydropyridin-2-ylmethylamino)methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 170136614
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
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
(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
(3S)-5-hydroxy-3-[2-[(1H-indol-6-ylmethylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
CID 154691285
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-[5-chloro-2-(hydroxymethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one;5-chloro-3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde
CID 164961590
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
3-[2-[(dimethylamino)methyl]-5-fluoro-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 154691232
3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 154691248
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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(cyclohept-3-en-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The IUPAC name of (3R)-3-[2-(cyclohept-3-en-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one (CID 170135823) is (3R)-3-[2-(cyclohept-3-en-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3R)-3-[2-(cyclohept-3-en-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3R)-3-[2-(cyclohept-3-en-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one is O=C1N[C@@H](c2c(CC3CC=CCCC3)[nH]c3ccccc23)c2cc(O)ccc21.
What is the InChIKey of (3R)-3-[2-(cyclohept-3-en-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
The InChIKey is JKARXWQQAIAXHL-RYDFDWSBSA-N. The full InChI is InChI=1S/C24H24N2O2/c27-16-11-12-17-19(14-16)23(26-24(17)28)22-18-9-5-6-10-20(18)25-21(22)13-15-7-3-1-2-4-8-15/h1,3,5-6,9-12,14-15,23,25,27H,2,4,7-8,13H2,(H,26,28)/t15?,23-/m1/s1.
What are the key properties of (3R)-3-[2-(cyclohept-3-en-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?
(3R)-3-[2-(cyclohept-3-en-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one has a molecular weight of 372.47 g/mol, XLogP of 5.00, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(cyclohept-3-en-1-ylmethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 170135823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).