(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

C28H24N4O2 — CID 164762390

IUPAC(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
SMILESO=C1N[C@H](c2c(CN3CCc4[nH]c5ccccc5c4C3)[nH]c3ccccc23)c2cc(O)ccc21
InChIInChI=1S/C28H24N4O2/c33-16-9-10-18-20(13-16)27(31-28(18)34)26-19-6-2-4-8-23(19)30-25(26)15-32-12-11-24-21(14-32)17-5-1-3-7-22(17)29-24/h1-10,13,27,29-30,33H,11-12,14-15H2,(H,31,34)/t27-/m0/s1
InChIKeyYLQHGMHZWSLCRW-MHZLTWQESA-N
MW448.53 g/mol
LogP4.75
Rot. Bonds3

About (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

(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 (PubChem CID 164762390) has the molecular formula C28H24N4O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164762390
Molecular FormulaC28H24N4O2
Molecular Weight448.53 g/mol
Exact Mass448.19
IUPAC Name(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
SMILESO=C1N[C@H](c2c(CN3CCc4[nH]c5ccccc5c4C3)[nH]c3ccccc23)c2cc(O)ccc21
InChIInChI=1S/C28H24N4O2/c33-16-9-10-18-20(13-16)27(31-28(18)34)26-19-6-2-4-8-23(19)30-25(26)15-32-12-11-24-21(14-32)17-5-1-3-7-22(17)29-24/h1-10,13,27,29-30,33H,11-12,14-15H2,(H,31,34)/t27-/m0/s1
InChIKeyYLQHGMHZWSLCRW-MHZLTWQESA-N
XLogP4.75
TPSA84.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1N[C@H](c2c(CN3CCc4[nH]c5ccccc5c4C3)[nH]c3ccccc23)c2cc(O)ccc21.
What is the InChIKey of (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?
The InChIKey is YLQHGMHZWSLCRW-MHZLTWQESA-N. The full InChI is InChI=1S/C28H24N4O2/c33-16-9-10-18-20(13-16)27(31-28(18)34)26-19-6-2-4-8-23(19)30-25(26)15-32-12-11-24-21(14-32)17-5-1-3-7-22(17)29-24/h1-10,13,27,29-30,33H,11-12,14-15H2,(H,31,34)/t27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.53 g/mol, XLogP of 4.75, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164762390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).