2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone

C21H29N3O3 — CID 119281947

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)C3CC4CCCCC4N3)CC2)cc1
InChIInChI=1S/C21H29N3O3/c1-27-17-8-6-15(7-9-17)20(25)23-10-12-24(13-11-23)21(26)19-14-16-4-2-3-5-18(16)22-19/h6-9,16,18-19,22H,2-5,10-14H2,1H3
InChIKeyMFPYJOQJBSGHHF-UHFFFAOYSA-N
MW371.48 g/mol
LogP1.90
Rot. Bonds3

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone (PubChem CID 119281947) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone
PubChem CID119281947
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)C3CC4CCCCC4N3)CC2)cc1
InChIInChI=1S/C21H29N3O3/c1-27-17-8-6-15(7-9-17)20(25)23-10-12-24(13-11-23)21(26)19-14-16-4-2-3-5-18(16)22-19/h6-9,16,18-19,22H,2-5,10-14H2,1H3
InChIKeyMFPYJOQJBSGHHF-UHFFFAOYSA-N
XLogP1.90
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-methoxybenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119281944
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 119270995
1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride
CID 119281890
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
2-adamantyl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone
CID 46570300
[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 57020133
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-phenoxypiperidin-1-yl)methanone;hydrochloride
CID 119290317
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119316395
[4-(4-methoxybenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120620656
(4-methoxyphenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152974

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone (CID 119281947) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(C(=O)C3CC4CCCCC4N3)CC2)cc1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone?
The InChIKey is MFPYJOQJBSGHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-27-17-8-6-15(7-9-17)20(25)23-10-12-24(13-11-23)21(26)19-14-16-4-2-3-5-18(16)22-19/h6-9,16,18-19,22H,2-5,10-14H2,1H3.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone has a molecular weight of 371.48 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 119281947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).