1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dichloro-1H-indol-2-yl)methanone

C17H19Cl2N3O — CID 49222808

IUPAC1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dichloro-1H-indol-2-yl)methanone
SMILESO=C(c1[nH]c2ccc(Cl)cc2c1Cl)N1CCCN2CCCC2C1
InChIInChI=1S/C17H19Cl2N3O/c18-11-4-5-14-13(9-11)15(19)16(20-14)17(23)22-8-2-7-21-6-1-3-12(21)10-22/h4-5,9,12,20H,1-3,6-8,10H2
InChIKeyHAMUBBAZKJUZDT-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.79
Rot. Bonds1

About 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dichloro-1H-indol-2-yl)methanone

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dichloro-1H-indol-2-yl)methanone (PubChem CID 49222808) has the molecular formula C17H19Cl2N3O and a molecular weight of 352.27 g/mol. Its IUPAC name is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dichloro-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dichloro-1H-indol-2-yl)methanone
PubChem CID49222808
Molecular FormulaC17H19Cl2N3O
Molecular Weight352.27 g/mol
Exact Mass351.09
IUPAC Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dichloro-1H-indol-2-yl)methanone
SMILESO=C(c1[nH]c2ccc(Cl)cc2c1Cl)N1CCCN2CCCC2C1
InChIInChI=1S/C17H19Cl2N3O/c18-11-4-5-14-13(9-11)15(19)16(20-14)17(23)22-8-2-7-21-6-1-3-12(21)10-22/h4-5,9,12,20H,1-3,6-8,10H2
InChIKeyHAMUBBAZKJUZDT-UHFFFAOYSA-N
XLogP3.79
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 63154830
(2-amino-6-chlorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63658829
(4-amino-1H-pyrazol-5-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 63102325
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-bromo-1H-indol-2-yl)methanone
CID 49224964
[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 70731737
(3-amino-2,6-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 79759271
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-chloro-4-iodophenyl)methanone
CID 103736039
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2,5-dichloro-4-pyridinyl)methanone
CID 114918468
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 35288880
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-fluoro-1H-indol-2-yl)methanone
CID 95590024
(5-chloro-3-methyl-1H-indol-2-yl)-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 97279210

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dichloro-1H-indol-2-yl)methanone?
The IUPAC name of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dichloro-1H-indol-2-yl)methanone (CID 49222808) is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dichloro-1H-indol-2-yl)methanone.
What is the SMILES notation for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dichloro-1H-indol-2-yl)methanone?
The canonical SMILES for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dichloro-1H-indol-2-yl)methanone is O=C(c1[nH]c2ccc(Cl)cc2c1Cl)N1CCCN2CCCC2C1.
What is the InChIKey of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dichloro-1H-indol-2-yl)methanone?
The InChIKey is HAMUBBAZKJUZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O/c18-11-4-5-14-13(9-11)15(19)16(20-14)17(23)22-8-2-7-21-6-1-3-12(21)10-22/h4-5,9,12,20H,1-3,6-8,10H2.
What are the key properties of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dichloro-1H-indol-2-yl)methanone?
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dichloro-1H-indol-2-yl)methanone has a molecular weight of 352.27 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dichloro-1H-indol-2-yl)methanone is sourced from PubChem (CID 49222808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).