1-[6,7-dichloro-9-(3-hydroxypropylamino)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]ethanone

C19H21Cl2N5O2 — CID 170426728

IUPAC1-[6,7-dichloro-9-(3-hydroxypropylamino)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]ethanone
SMILESCC(=O)N1CCn2c(c(-c3cn[nH]c3)c3c(NCCCO)cc(Cl)c(Cl)c32)C1
InChIInChI=1S/C19H21Cl2N5O2/c1-11(28)25-4-5-26-15(10-25)16(12-8-23-24-9-12)17-14(22-3-2-6-27)7-13(20)18(21)19(17)26/h7-9,22,27H,2-6,10H2,1H3,(H,23,24)
InChIKeyZBMAOUTZTDFNTA-UHFFFAOYSA-N
MW422.32 g/mol
LogP3.49
Rot. Bonds5

About 1-[6,7-dichloro-9-(3-hydroxypropylamino)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]ethanone

1-[6,7-dichloro-9-(3-hydroxypropylamino)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]ethanone (PubChem CID 170426728) has the molecular formula C19H21Cl2N5O2 and a molecular weight of 422.32 g/mol. Its IUPAC name is 1-[6,7-dichloro-9-(3-hydroxypropylamino)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]ethanone.

Molecular Properties

Compound Name1-[6,7-dichloro-9-(3-hydroxypropylamino)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]ethanone
PubChem CID170426728
Molecular FormulaC19H21Cl2N5O2
Molecular Weight422.32 g/mol
Exact Mass421.11
IUPAC Name1-[6,7-dichloro-9-(3-hydroxypropylamino)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]ethanone
SMILESCC(=O)N1CCn2c(c(-c3cn[nH]c3)c3c(NCCCO)cc(Cl)c(Cl)c32)C1
InChIInChI=1S/C19H21Cl2N5O2/c1-11(28)25-4-5-26-15(10-25)16(12-8-23-24-9-12)17-14(22-3-2-6-27)7-13(20)18(21)19(17)26/h7-9,22,27H,2-6,10H2,1H3,(H,23,24)
InChIKeyZBMAOUTZTDFNTA-UHFFFAOYSA-N
XLogP3.49
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
CID 138393371
cGAS inhibitor TDI007635
CID 139387817
1-(6,7-Dichloro-9-(1-methyl-1H-pyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)-2-hydroxyethanone
CID 139388865
US20230391786, Example 274
CID 170426644
US20230391786, Example 273
CID 170426661
US20230391786, Example 170
CID 170426687
US20230391786, Example 276
CID 170426803
US20230391786, Example 256
CID 170426856
US20230391786, Example 272
CID 170426886
US20230391786, Example 225
CID 170426951
US20230391786, Example 251
CID 170427009
US20230391786, Example 275
CID 170427041

Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dichloro-9-(3-hydroxypropylamino)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]ethanone?
The IUPAC name of 1-[6,7-dichloro-9-(3-hydroxypropylamino)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]ethanone (CID 170426728) is 1-[6,7-dichloro-9-(3-hydroxypropylamino)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]ethanone.
What is the SMILES notation for 1-[6,7-dichloro-9-(3-hydroxypropylamino)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]ethanone?
The canonical SMILES for 1-[6,7-dichloro-9-(3-hydroxypropylamino)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]ethanone is CC(=O)N1CCn2c(c(-c3cn[nH]c3)c3c(NCCCO)cc(Cl)c(Cl)c32)C1.
What is the InChIKey of 1-[6,7-dichloro-9-(3-hydroxypropylamino)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]ethanone?
The InChIKey is ZBMAOUTZTDFNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N5O2/c1-11(28)25-4-5-26-15(10-25)16(12-8-23-24-9-12)17-14(22-3-2-6-27)7-13(20)18(21)19(17)26/h7-9,22,27H,2-6,10H2,1H3,(H,23,24).
What are the key properties of 1-[6,7-dichloro-9-(3-hydroxypropylamino)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]ethanone?
1-[6,7-dichloro-9-(3-hydroxypropylamino)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]ethanone has a molecular weight of 422.32 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dichloro-9-(3-hydroxypropylamino)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]ethanone is sourced from PubChem (CID 170426728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).