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

C17H20BrN3O — CID 49224964

IUPAC1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-bromo-1H-indol-2-yl)methanone
SMILESO=C(c1cc2cc(Br)ccc2[nH]1)N1CCCN2CCCC2C1
InChIInChI=1S/C17H20BrN3O/c18-13-4-5-15-12(9-13)10-16(19-15)17(22)21-8-2-7-20-6-1-3-14(20)11-21/h4-5,9-10,14,19H,1-3,6-8,11H2
InChIKeyMQAAWJRKTVAXJB-UHFFFAOYSA-N
MW362.27 g/mol
LogP3.24
Rot. Bonds1

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

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-bromo-1H-indol-2-yl)methanone (PubChem CID 49224964) has the molecular formula C17H20BrN3O and a molecular weight of 362.27 g/mol. Its IUPAC name is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-bromo-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-(5-bromo-1H-indol-2-yl)methanone
PubChem CID49224964
Molecular FormulaC17H20BrN3O
Molecular Weight362.27 g/mol
Exact Mass361.08
IUPAC Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-bromo-1H-indol-2-yl)methanone
SMILESO=C(c1cc2cc(Br)ccc2[nH]1)N1CCCN2CCCC2C1
InChIInChI=1S/C17H20BrN3O/c18-13-4-5-15-12(9-13)10-16(19-15)17(22)21-8-2-7-20-6-1-3-14(20)11-21/h4-5,9-10,14,19H,1-3,6-8,11H2
InChIKeyMQAAWJRKTVAXJB-UHFFFAOYSA-N
XLogP3.24
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(3S)-1-(5-bromo-1H-indole-2-carbonyl)piperidine-3-carboxylic acid
CID 119113659
(5-bromo-1H-indol-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111562101
tert-butyl N-[1-(5-bromo-1H-indole-2-carbonyl)piperidin-3-yl]carbamate
CID 170794976
(5-bromo-1H-indol-2-yl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 30787030
ethyl 4-[(3R)-1-(5-fluoro-1H-indole-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
CID 42239803
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone
CID 49224623
(2,4-dibromophenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 103882570
(5-bromo-2-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 65309799
(4-cyclopropyl-1,4-diazepan-1-yl)-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-indol-5-yl]methanone
CID 68680952
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone
CID 113255655
[4-(5-bromo-1H-indole-2-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 38909280
[(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

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-(5-bromo-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-(5-bromo-1H-indol-2-yl)methanone (CID 49224964) is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-bromo-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-(5-bromo-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-(5-bromo-1H-indol-2-yl)methanone is O=C(c1cc2cc(Br)ccc2[nH]1)N1CCCN2CCCC2C1.
What is the InChIKey of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-bromo-1H-indol-2-yl)methanone?
The InChIKey is MQAAWJRKTVAXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O/c18-13-4-5-15-12(9-13)10-16(19-15)17(22)21-8-2-7-20-6-1-3-14(20)11-21/h4-5,9-10,14,19H,1-3,6-8,11H2.
What are the key properties of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-bromo-1H-indol-2-yl)methanone?
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-bromo-1H-indol-2-yl)methanone has a molecular weight of 362.27 g/mol, XLogP of 3.24, 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-(5-bromo-1H-indol-2-yl)methanone is sourced from PubChem (CID 49224964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).