2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone;dihydrochloride

C17H28Cl2N4O — CID 119890120

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.Cn1cc(C2CCN(C(=O)C3CC4CCCCC4N3)C2)cn1
InChIInChI=1S/C17H26N4O.2ClH/c1-20-10-14(9-18-20)13-6-7-21(11-13)17(22)16-8-12-4-2-3-5-15(12)19-16;;/h9-10,12-13,15-16,19H,2-8,11H2,1H3;2*1H
InChIKeyYNLIIFXCCHBYID-UHFFFAOYSA-N
MW375.34 g/mol
LogP2.50
Rot. Bonds2

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone;dihydrochloride

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone;dihydrochloride (PubChem CID 119890120) has the molecular formula C17H28Cl2N4O and a molecular weight of 375.34 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone;dihydrochloride
PubChem CID119890120
Molecular FormulaC17H28Cl2N4O
Molecular Weight375.34 g/mol
Exact Mass374.16
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.Cn1cc(C2CCN(C(=O)C3CC4CCCCC4N3)C2)cn1
InChIInChI=1S/C17H26N4O.2ClH/c1-20-10-14(9-18-20)13-6-7-21(11-13)17(22)16-8-12-4-2-3-5-15(12)19-16;;/h9-10,12-13,15-16,19H,2-8,11H2,1H3;2*1H
InChIKeyYNLIIFXCCHBYID-UHFFFAOYSA-N
XLogP2.50
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone;dihydrochloride with MolForge

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Related Compounds

4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride
CID 119329128
N-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119304104
4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one
CID 119329129
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119881453
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678313
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride
CID 119345006
N-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119292200
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119873384
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119834044
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-methyl-1,4-diazepan-1-yl)methanone
CID 43209381
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3-ethylpiperidin-1-yl)methanone
CID 43584539

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone;dihydrochloride?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone;dihydrochloride (CID 119890120) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone;dihydrochloride is Cl.Cl.Cn1cc(C2CCN(C(=O)C3CC4CCCCC4N3)C2)cn1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone;dihydrochloride?
The InChIKey is YNLIIFXCCHBYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.2ClH/c1-20-10-14(9-18-20)13-6-7-21(11-13)17(22)16-8-12-4-2-3-5-15(12)19-16;;/h9-10,12-13,15-16,19H,2-8,11H2,1H3;2*1H.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone;dihydrochloride?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone;dihydrochloride has a molecular weight of 375.34 g/mol, XLogP of 2.50, 2 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-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119890120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).