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

C20H23Cl2IN4O — CID 169147886

IUPAC1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-4-iodobutan-1-one
SMILESCN1c2c(Cl)c(Cl)cc(-c3ccn(C)n3)c2C2CN(C(=O)CCCI)CCC21
InChIInChI=1S/C20H23Cl2IN4O/c1-25-8-5-15(24-25)12-10-14(21)19(22)20-18(12)13-11-27(17(28)4-3-7-23)9-6-16(13)26(20)2/h5,8,10,13,16H,3-4,6-7,9,11H2,1-2H3
InChIKeyPBCHVCVHCSHONL-UHFFFAOYSA-N
MW533.24 g/mol
LogP4.74
Rot. Bonds4

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

1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-4-iodobutan-1-one (PubChem CID 169147886) has the molecular formula C20H23Cl2IN4O and a molecular weight of 533.24 g/mol. Its IUPAC name is 1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-4-iodobutan-1-one.

Molecular Properties

Compound Name1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-4-iodobutan-1-one
PubChem CID169147886
Molecular FormulaC20H23Cl2IN4O
Molecular Weight533.24 g/mol
Exact Mass532.03
IUPAC Name1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-4-iodobutan-1-one
SMILESCN1c2c(Cl)c(Cl)cc(-c3ccn(C)n3)c2C2CN(C(=O)CCCI)CCC21
InChIInChI=1S/C20H23Cl2IN4O/c1-25-8-5-15(24-25)12-10-14(21)19(22)20-18(12)13-11-27(17(28)4-3-7-23)9-6-16(13)26(20)2/h5,8,10,13,16H,3-4,6-7,9,11H2,1-2H3
InChIKeyPBCHVCVHCSHONL-UHFFFAOYSA-N
XLogP4.74
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.24
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
1-(6,7-dichloro-5-methyl-9-pyrimidin-5-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-4-(methylidene-λ3-iodanyl)butan-1-one
CID 169147811
1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone
CID 169147824
1-[(1S)-7,8-dichloro-1-methyl-10-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]-2-hydroxyethanone
CID 169197185
(3aR,7aS)-5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 120963737
2-[11-(3-methoxypyrrolidin-1-yl)-11-oxoundecyl]isoindole-1,3-dione
CID 108754184
4-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one
CID 110897013
1-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 121021005
[3-(chloromethyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 103122422
ethane;1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrole-2,5-dione
CID 145076820
4-(3,4-dichlorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-4-methyliminobutan-1-one
CID 143930175
1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-3-yl)propan-1-one
CID 126810807

Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-4-iodobutan-1-one?
The IUPAC name of 1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-4-iodobutan-1-one (CID 169147886) is 1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-4-iodobutan-1-one.
What is the SMILES notation for 1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-4-iodobutan-1-one?
The canonical SMILES for 1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-4-iodobutan-1-one is CN1c2c(Cl)c(Cl)cc(-c3ccn(C)n3)c2C2CN(C(=O)CCCI)CCC21.
What is the InChIKey of 1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-4-iodobutan-1-one?
The InChIKey is PBCHVCVHCSHONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2IN4O/c1-25-8-5-15(24-25)12-10-14(21)19(22)20-18(12)13-11-27(17(28)4-3-7-23)9-6-16(13)26(20)2/h5,8,10,13,16H,3-4,6-7,9,11H2,1-2H3.
What are the key properties of 1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-4-iodobutan-1-one?
1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-4-iodobutan-1-one has a molecular weight of 533.24 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-4-iodobutan-1-one is sourced from PubChem (CID 169147886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).