(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

C21H21N3O3 — CID 10021606

IUPAC(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
SMILESCOc1cc2c(cc1O)N[C@H](c1c[nH]c3ccccc13)[C@@H]1CCCN1C2=O
InChIInChI=1S/C21H21N3O3/c1-27-19-9-13-16(10-18(19)25)23-20(17-7-4-8-24(17)21(13)26)14-11-22-15-6-3-2-5-12(14)15/h2-3,5-6,9-11,17,20,22-23,25H,4,7-8H2,1H3/t17-,20+/m0/s1
InChIKeySCAUGFNQOPEQKG-FXAWDEMLSA-N
MW363.42 g/mol
LogP3.65
Rot. Bonds2

About (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

(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 (PubChem CID 10021606) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10021606
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(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
SMILESCOc1cc2c(cc1O)N[C@H](c1c[nH]c3ccccc13)[C@@H]1CCCN1C2=O
InChIInChI=1S/C21H21N3O3/c1-27-19-9-13-16(10-18(19)25)23-20(17-7-4-8-24(17)21(13)26)14-11-22-15-6-3-2-5-12(14)15/h2-3,5-6,9-11,17,20,22-23,25H,4,7-8H2,1H3/t17-,20+/m0/s1
InChIKeySCAUGFNQOPEQKG-FXAWDEMLSA-N
XLogP3.65
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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
3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1H-indole
CID 84563257
3-[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1H-indole
CID 113087165
4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 162816474
6-hydroxy-5-methoxy-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,14,16,18-hexaen-2-one
CID 163445536
[3-(1H-indol-3-yl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 110711026
[4-(1H-indol-3-yl)piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 84559095
(5R)-14-hydroxy-13-methoxy-4-oxa-2,9-diazatetracyclo[9.4.0.03,5.05,9]pentadeca-1(15),11,13-trien-10-one
CID 155030123
2-(1H-indol-3-yl)-4-methoxy-3-methyl-1,2,3,4-tetrahydroquinoline
CID 59936471
1-cyclohexyl-4-hydroxy-2-(1H-indol-3-yl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108604497
3-(3,4-dimethoxyphenyl)-1-[3-(1H-indol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 113087764
9H-fluoren-9-ylmethyl (6S)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 143013880

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(cc1O)N[C@H](c1c[nH]c3ccccc13)[C@@H]1CCCN1C2=O.
What is the InChIKey of (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?
The InChIKey is SCAUGFNQOPEQKG-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-27-19-9-13-16(10-18(19)25)23-20(17-7-4-8-24(17)21(13)26)14-11-22-15-6-3-2-5-12(14)15/h2-3,5-6,9-11,17,20,22-23,25H,4,7-8H2,1H3/t17-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 363.42 g/mol, XLogP of 3.65, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10021606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).