2-amino-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone;ethane

C20H25Cl2N5O — CID 169147834

IUPAC2-amino-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone;ethane
SMILESCC.Cn1cc(-c2cc(Cl)c(Cl)c3c2c2c(n3C)CCN(C(=O)CN)C2)cn1
InChIInChI=1S/C18H19Cl2N5O.C2H6/c1-23-8-10(7-22-23)11-5-13(19)17(20)18-16(11)12-9-25(15(26)6-21)4-3-14(12)24(18)2;1-2/h5,7-8H,3-4,6,9,21H2,1-2H3;1-2H3
InChIKeyFEMDOLKKTIIVJH-UHFFFAOYSA-N
MW422.36 g/mol
LogP3.76
Rot. Bonds2

About 2-amino-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone;ethane

2-amino-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone;ethane (PubChem CID 169147834) has the molecular formula C20H25Cl2N5O and a molecular weight of 422.36 g/mol. Its IUPAC name is 2-amino-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone;ethane.

Molecular Properties

Compound Name2-amino-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone;ethane
PubChem CID169147834
Molecular FormulaC20H25Cl2N5O
Molecular Weight422.36 g/mol
Exact Mass421.14
IUPAC Name2-amino-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone;ethane
SMILESCC.Cn1cc(-c2cc(Cl)c(Cl)c3c2c2c(n3C)CCN(C(=O)CN)C2)cn1
InChIInChI=1S/C18H19Cl2N5O.C2H6/c1-23-8-10(7-22-23)11-5-13(19)17(20)18-16(11)12-9-25(15(26)6-21)4-3-14(12)24(18)2;1-2/h5,7-8H,3-4,6,9,21H2,1-2H3;1-2H3
InChIKeyFEMDOLKKTIIVJH-UHFFFAOYSA-N
XLogP3.76
TPSA69.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 2-amino-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone;ethane with MolForge

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Related Compounds

(2R)-1-[9-(1-amino-3-methyliminoprop-1-enyl)-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxypropan-1-one
CID 174099624
1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)-2-hydroxyethanone
CID 169147914
1-[7-chloro-6-(2,2-difluoroethoxy)-5-methyl-9-(1-propylpyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 155117349
2-amino-1-(7,8-dichloro-5-hydroxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)ethanone
CID 169147853
1-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propan-1-one
CID 139387815
1-[3-[4-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121373389
1-[6,7-dichloro-9-(1,3-dimethylpyrazol-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 155117474
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-[3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 121373104
1-[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 158149767
4-(4-chloro-1H-pyrrol-3-yl)-1-methylpyrazole
CID 144831547
2-amino-1-[8-chloro-7-methyl-5-(1,3-thiazol-5-yl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]ethanone
CID 169147921

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone;ethane?
The IUPAC name of 2-amino-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone;ethane (CID 169147834) is 2-amino-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone;ethane.
What is the SMILES notation for 2-amino-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone;ethane?
The canonical SMILES for 2-amino-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone;ethane is CC.Cn1cc(-c2cc(Cl)c(Cl)c3c2c2c(n3C)CCN(C(=O)CN)C2)cn1.
What is the InChIKey of 2-amino-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone;ethane?
The InChIKey is FEMDOLKKTIIVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N5O.C2H6/c1-23-8-10(7-22-23)11-5-13(19)17(20)18-16(11)12-9-25(15(26)6-21)4-3-14(12)24(18)2;1-2/h5,7-8H,3-4,6,9,21H2,1-2H3;1-2H3.
What are the key properties of 2-amino-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone;ethane?
2-amino-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone;ethane has a molecular weight of 422.36 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone;ethane is sourced from PubChem (CID 169147834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).