1-[6,7-dichloro-9b-(4,6-difluoro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone

C21H15Cl2F2N3O2 — CID 166633056

IUPAC1-[6,7-dichloro-9b-(4,6-difluoro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC2=Nc3c(ccc(Cl)c3Cl)C2(c2c[nH]c3cc(F)cc(F)c23)C1
InChIInChI=1S/C21H15Cl2F2N3O2/c22-13-2-1-11-20(19(13)23)27-16-3-4-28(17(30)8-29)9-21(11,16)12-7-26-15-6-10(24)5-14(25)18(12)15/h1-2,5-7,26,29H,3-4,8-9H2
InChIKeyYQPHVKHOHUERKY-UHFFFAOYSA-N
MW450.27 g/mol
LogP4.35
Rot. Bonds2

About 1-[6,7-dichloro-9b-(4,6-difluoro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone

1-[6,7-dichloro-9b-(4,6-difluoro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone (PubChem CID 166633056) has the molecular formula C21H15Cl2F2N3O2 and a molecular weight of 450.27 g/mol. Its IUPAC name is 1-[6,7-dichloro-9b-(4,6-difluoro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[6,7-dichloro-9b-(4,6-difluoro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
PubChem CID166633056
Molecular FormulaC21H15Cl2F2N3O2
Molecular Weight450.27 g/mol
Exact Mass449.05
IUPAC Name1-[6,7-dichloro-9b-(4,6-difluoro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC2=Nc3c(ccc(Cl)c3Cl)C2(c2c[nH]c3cc(F)cc(F)c23)C1
InChIInChI=1S/C21H15Cl2F2N3O2/c22-13-2-1-11-20(19(13)23)27-16-3-4-28(17(30)8-29)9-21(11,16)12-7-26-15-6-10(24)5-14(25)18(12)15/h1-2,5-7,26,29H,3-4,8-9H2
InChIKeyYQPHVKHOHUERKY-UHFFFAOYSA-N
XLogP4.35
TPSA68.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.27
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[6,7-dichloro-9b-(4,6-difluoro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone with MolForge

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Related Compounds

1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
CID 138393372
(E)-3-(3,4-dichlorophenyl)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 11627840
(E)-N-(5-(4-(1H-indol-3-yl)piperidin-1-yl)pentyl)-3-(3,4-dichlorophenyl)acrylamide
CID 44296087
(E)-3-(3,4-dichlorophenyl)-1-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one
CID 44449030
(E)-N-(4-(4-(1H-indol-3-yl)piperidin-1-yl)butyl)-3-(3,4-dichlorophenyl)acrylamide
CID 44296154
(E)-N-(3-(4-(1H-indol-3-yl)piperidin-1-yl)propyl)-3-(3,4-dichlorophenyl)acrylamide
CID 44296155
(E)-3-(3,4-dichlorophenyl)-1-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
CID 44526836
(E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide
CID 44533610
(E)-3-(3,4-dichlorophenyl)-1-[4-[[3-(1H-indol-3-yl)propyl-methylamino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 44534315
(E)-3-(3,4-dichlorophenyl)-1-[4-(1H-indol-3-ylmethylamino)piperidin-1-yl]prop-2-en-1-one
CID 44526869
1-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 166630700
1-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 166631087

Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dichloro-9b-(4,6-difluoro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[6,7-dichloro-9b-(4,6-difluoro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone (CID 166633056) is 1-[6,7-dichloro-9b-(4,6-difluoro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[6,7-dichloro-9b-(4,6-difluoro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[6,7-dichloro-9b-(4,6-difluoro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone is O=C(CO)N1CCC2=Nc3c(ccc(Cl)c3Cl)C2(c2c[nH]c3cc(F)cc(F)c23)C1.
What is the InChIKey of 1-[6,7-dichloro-9b-(4,6-difluoro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The InChIKey is YQPHVKHOHUERKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F2N3O2/c22-13-2-1-11-20(19(13)23)27-16-3-4-28(17(30)8-29)9-21(11,16)12-7-26-15-6-10(24)5-14(25)18(12)15/h1-2,5-7,26,29H,3-4,8-9H2.
What are the key properties of 1-[6,7-dichloro-9b-(4,6-difluoro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
1-[6,7-dichloro-9b-(4,6-difluoro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone has a molecular weight of 450.27 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dichloro-9b-(4,6-difluoro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 166633056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).