[(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

C20H27N3O — CID 70731737

IUPAC[(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
SMILESCc1ccc(C)c2c(C)c(C(=O)N3CCCN4CCC[C@H]4C3)[nH]c12
InChIInChI=1S/C20H27N3O/c1-13-7-8-14(2)18-17(13)15(3)19(21-18)20(24)23-11-5-10-22-9-4-6-16(22)12-23/h7-8,16,21H,4-6,9-12H2,1-3H3/t16-/m0/s1
InChIKeyYMYMVVUBQIDERL-INIZCTEOSA-N
MW325.46 g/mol
LogP3.40
Rot. Bonds1

About [(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

[(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 (PubChem CID 70731737) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70731737
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name[(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
SMILESCc1ccc(C)c2c(C)c(C(=O)N3CCCN4CCC[C@H]4C3)[nH]c12
InChIInChI=1S/C20H27N3O/c1-13-7-8-14(2)18-17(13)15(3)19(21-18)20(24)23-11-5-10-22-9-4-6-16(22)12-23/h7-8,16,21H,4-6,9-12H2,1-3H3/t16-/m0/s1
InChIKeyYMYMVVUBQIDERL-INIZCTEOSA-N
XLogP3.40
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(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 with MolForge

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Related Compounds

[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 97149989
[4-(thian-4-yl)piperazin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 74238897
[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 133123045
(3-amino-4-methylphenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63150370
[2-(trifluoromethyl)morpholin-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 56865765
[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 97134757
(5-amino-2,4-dimethylphenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 102705543
(5-bromo-2-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 65309799
(4-amino-1H-pyrazol-5-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 63102325
[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 97002567
ethyl 4-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
CID 45206671
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(C)c2c(C)c(C(=O)N3CCCN4CCC[C@H]4C3)[nH]c12.
What is the InChIKey of [(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?
The InChIKey is YMYMVVUBQIDERL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N3O/c1-13-7-8-14(2)18-17(13)15(3)19(21-18)20(24)23-11-5-10-22-9-4-6-16(22)12-23/h7-8,16,21H,4-6,9-12H2,1-3H3/t16-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 325.46 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70731737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).