2-cyclopropyl-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethanone

C21H24Cl2N4O — CID 170103203

IUPAC2-cyclopropyl-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethanone
SMILESCN1c2c(Cl)c(Cl)cc(-c3ccn(C)n3)c2C2CN(C(=O)CC3CC3)CCC21
InChIInChI=1S/C21H24Cl2N4O/c1-25-7-5-16(24-25)13-10-15(22)20(23)21-19(13)14-11-27(8-6-17(14)26(21)2)18(28)9-12-3-4-12/h5,7,10,12,14,17H,3-4,6,8-9,11H2,1-2H3
InChIKeyIUVOCNHRIVZXJF-UHFFFAOYSA-N
MW419.36 g/mol
LogP4.33
Rot. Bonds3

About 2-cyclopropyl-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethanone

2-cyclopropyl-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethanone (PubChem CID 170103203) has the molecular formula C21H24Cl2N4O and a molecular weight of 419.36 g/mol. Its IUPAC name is 2-cyclopropyl-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethanone
PubChem CID170103203
Molecular FormulaC21H24Cl2N4O
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name2-cyclopropyl-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethanone
SMILESCN1c2c(Cl)c(Cl)cc(-c3ccn(C)n3)c2C2CN(C(=O)CC3CC3)CCC21
InChIInChI=1S/C21H24Cl2N4O/c1-25-7-5-16(24-25)13-10-15(22)20(23)21-19(13)14-11-27(8-6-17(14)26(21)2)18(28)9-12-3-4-12/h5,7,10,12,14,17H,3-4,6,8-9,11H2,1-2H3
InChIKeyIUVOCNHRIVZXJF-UHFFFAOYSA-N
XLogP4.33
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-cyclopropyl-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethanone?
The IUPAC name of 2-cyclopropyl-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethanone (CID 170103203) is 2-cyclopropyl-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethanone is CN1c2c(Cl)c(Cl)cc(-c3ccn(C)n3)c2C2CN(C(=O)CC3CC3)CCC21.
What is the InChIKey of 2-cyclopropyl-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethanone?
The InChIKey is IUVOCNHRIVZXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O/c1-25-7-5-16(24-25)13-10-15(22)20(23)21-19(13)14-11-27(8-6-17(14)26(21)2)18(28)9-12-3-4-12/h5,7,10,12,14,17H,3-4,6,8-9,11H2,1-2H3.
What are the key properties of 2-cyclopropyl-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethanone?
2-cyclopropyl-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethanone has a molecular weight of 419.36 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethanone is sourced from PubChem (CID 170103203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).