4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C20H17N3O2 — CID 162816474

IUPAC4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESO=C1c2cccc(O)c2NC(c2c[nH]c3ccccc23)C2CC=CN12
InChIInChI=1S/C20H17N3O2/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/h1-7,9-11,16,18,21-22,24H,8H2
InChIKeyLPMXORSOJRRADU-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.77
Rot. Bonds1

About 4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 162816474) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID162816474
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESO=C1c2cccc(O)c2NC(c2c[nH]c3ccccc23)C2CC=CN12
InChIInChI=1S/C20H17N3O2/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/h1-7,9-11,16,18,21-22,24H,8H2
InChIKeyLPMXORSOJRRADU-UHFFFAOYSA-N
XLogP3.77
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
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methane;3-piperidin-4-yl-1H-indole
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ethane;3-piperidin-4-yl-1H-indole
CID 91036207
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CID 17242594
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CID 5095801
3-(1-methylpiperidin-4-yl)-1H-indole;dihydrochloride
CID 174560357
(3S)-3-(1H-indol-3-yl)-3H-2-benzofuran-1-one
CID 36690022
(3S)-2-[(2S)-1-hydroxypropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one
CID 7341830
3-[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1H-indole
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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of 4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 162816474) is 4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for 4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for 4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is O=C1c2cccc(O)c2NC(c2c[nH]c3ccccc23)C2CC=CN12.
What is the InChIKey of 4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is LPMXORSOJRRADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/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/h1-7,9-11,16,18,21-22,24H,8H2.
What are the key properties of 4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 331.38 g/mol, XLogP of 3.77, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 162816474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).