(6R,6aS)-4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C20H19N3O2 — CID 131668124

IUPAC(6R,6aS)-4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESO=C1c2cccc(O)c2N[C@H](c2c[nH]c3ccccc23)[C@@H]2CCCN12
InChIInChI=1S/C20H19N3O2/c24-17-9-3-6-13-19(17)22-18(16-8-4-10-23(16)20(13)25)14-11-21-15-7-2-1-5-12(14)15/h1-3,5-7,9,11,16,18,21-22,24H,4,8,10H2/t16-,18+/m0/s1
InChIKeyAJZNARCWDDMOPL-FUHWJXTLSA-N
MW333.39 g/mol
LogP3.64
Rot. Bonds1

About (6R,6aS)-4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6R,6aS)-4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 131668124) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is (6R,6aS)-4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6R,6aS)-4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID131668124
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name(6R,6aS)-4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESO=C1c2cccc(O)c2N[C@H](c2c[nH]c3ccccc23)[C@@H]2CCCN12
InChIInChI=1S/C20H19N3O2/c24-17-9-3-6-13-19(17)22-18(16-8-4-10-23(16)20(13)25)14-11-21-15-7-2-1-5-12(14)15/h1-3,5-7,9,11,16,18,21-22,24H,4,8,10H2/t16-,18+/m0/s1
InChIKeyAJZNARCWDDMOPL-FUHWJXTLSA-N
XLogP3.64
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (6R,6aS)-4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

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

Launch Full Analysis

Related Compounds

4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 162816474
(6R,6aS)-3-hydroxy-6-(1H-indol-3-yl)-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 10021606
2-(1H-indol-3-yl)-3-propan-2-yl-1,2-dihydroquinazolin-4-one
CID 54777929
6-methyl-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 72556320
3-(1-propan-2-ylsulfanylpiperidin-4-yl)-1H-indole
CID 144855106
N-cyclopentyl-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 5095801
methane;3-piperidin-4-yl-1H-indole
CID 70444570
4-(1H-indol-3-yl)azetidin-2-one
CID 55255346
3-(1-methylpiperidin-4-yl)-1H-indole;dihydrochloride
CID 174560357
(1-hydroxycyclopentyl)-[4-(1H-indol-3-yl)piperidin-1-yl]methanone
CID 110907109
ethane;3-piperidin-4-yl-1H-indole
CID 91036207
1-(1H-indol-3-yl)pyrrolidine-2-carbaldehyde
CID 174747478

Frequently Asked Questions

What is the IUPAC name of (6R,6aS)-4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6R,6aS)-4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 131668124) is (6R,6aS)-4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6R,6aS)-4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6R,6aS)-4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is O=C1c2cccc(O)c2N[C@H](c2c[nH]c3ccccc23)[C@@H]2CCCN12.
What is the InChIKey of (6R,6aS)-4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is AJZNARCWDDMOPL-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H19N3O2/c24-17-9-3-6-13-19(17)22-18(16-8-4-10-23(16)20(13)25)14-11-21-15-7-2-1-5-12(14)15/h1-3,5-7,9,11,16,18,21-22,24H,4,8,10H2/t16-,18+/m0/s1.
What are the key properties of (6R,6aS)-4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6R,6aS)-4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 333.39 g/mol, XLogP of 3.64, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aS)-4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 131668124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).