1-[7,8-dichloro-5-(2,6-difluoro-3-pyridinyl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone

C22H19Cl2F2N3O2 — CID 177382976

IUPAC1-[7,8-dichloro-5-(2,6-difluoro-3-pyridinyl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccc(F)nc5F)c4c3C2)C1
InChIInChI=1S/C22H19Cl2F2N3O2/c23-14-7-12(11-1-2-16(25)28-21(11)26)18-13-8-22(5-6-29(10-22)17(31)9-30)4-3-15(13)27-20(18)19(14)24/h1-2,7,27,30H,3-6,8-10H2
InChIKeyONOXHVMGAQROHA-UHFFFAOYSA-N
MW466.32 g/mol
LogP4.51
Rot. Bonds2

About 1-[7,8-dichloro-5-(2,6-difluoro-3-pyridinyl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone

1-[7,8-dichloro-5-(2,6-difluoro-3-pyridinyl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone (PubChem CID 177382976) has the molecular formula C22H19Cl2F2N3O2 and a molecular weight of 466.32 g/mol. Its IUPAC name is 1-[7,8-dichloro-5-(2,6-difluoro-3-pyridinyl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[7,8-dichloro-5-(2,6-difluoro-3-pyridinyl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone
PubChem CID177382976
Molecular FormulaC22H19Cl2F2N3O2
Molecular Weight466.32 g/mol
Exact Mass465.08
IUPAC Name1-[7,8-dichloro-5-(2,6-difluoro-3-pyridinyl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccc(F)nc5F)c4c3C2)C1
InChIInChI=1S/C22H19Cl2F2N3O2/c23-14-7-12(11-1-2-16(25)28-21(11)26)18-13-8-22(5-6-29(10-22)17(31)9-30)4-3-15(13)27-20(18)19(14)24/h1-2,7,27,30H,3-6,8-10H2
InChIKeyONOXHVMGAQROHA-UHFFFAOYSA-N
XLogP4.51
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[7,8-dichloro-5-[1-(difluoromethyl)pyrazol-4-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone
CID 177382969
1-[6,7-dichloro-9-(2-hydroxyphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 139388502
6-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]-6-oxohexanoic acid
CID 176557912
1-[7-chloro-6-fluoro-9-[(3R)-3-methylpyrrolidin-1-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 139387878
[2-[9-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-pyridinyl]-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate
CID 177055397
1-[10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone
CID 155104039
1-[6,7-dichloro-9-(2-decyl-1,5-dihydropyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 172580240
1-[(1S)-6,7-dichloro-1-methyl-9-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 174168396
2-amino-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]acetamide;hydrochloride
CID 166630457
1-[9-[(Z)-1-amino-3-[2-(methylamino)ethylimino]prop-1-enyl]-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 172580115
1-(6-azaspiro[3.5]nonan-6-yl)-2-hydroxyethanone
CID 130643020
(6R)-8-(2-hydroxyacetyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95896840

Frequently Asked Questions

What is the IUPAC name of 1-[7,8-dichloro-5-(2,6-difluoro-3-pyridinyl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone?
The IUPAC name of 1-[7,8-dichloro-5-(2,6-difluoro-3-pyridinyl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone (CID 177382976) is 1-[7,8-dichloro-5-(2,6-difluoro-3-pyridinyl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[7,8-dichloro-5-(2,6-difluoro-3-pyridinyl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[7,8-dichloro-5-(2,6-difluoro-3-pyridinyl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone is O=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccc(F)nc5F)c4c3C2)C1.
What is the InChIKey of 1-[7,8-dichloro-5-(2,6-difluoro-3-pyridinyl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone?
The InChIKey is ONOXHVMGAQROHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F2N3O2/c23-14-7-12(11-1-2-16(25)28-21(11)26)18-13-8-22(5-6-29(10-22)17(31)9-30)4-3-15(13)27-20(18)19(14)24/h1-2,7,27,30H,3-6,8-10H2.
What are the key properties of 1-[7,8-dichloro-5-(2,6-difluoro-3-pyridinyl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone?
1-[7,8-dichloro-5-(2,6-difluoro-3-pyridinyl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone has a molecular weight of 466.32 g/mol, XLogP of 4.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7,8-dichloro-5-(2,6-difluoro-3-pyridinyl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone is sourced from PubChem (CID 177382976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).