1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,4'-piperidine]-1'-yl]-2-hydroxyethanone

C22H24Cl2N4O2 — CID 177382965

IUPAC1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,4'-piperidine]-1'-yl]-2-hydroxyethanone
SMILESCn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC2(CC4)CCN(C(=O)CO)CC2)n1
InChIInChI=1S/C22H24Cl2N4O2/c1-27-7-3-17(26-27)13-10-15(23)20(24)21-19(13)14-11-22(4-2-16(14)25-21)5-8-28(9-6-22)18(30)12-29/h3,7,10,25,29H,2,4-6,8-9,11-12H2,1H3
InChIKeyJYODOBBNHPRJIC-UHFFFAOYSA-N
MW447.37 g/mol
LogP3.96
Rot. Bonds2

About 1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,4'-piperidine]-1'-yl]-2-hydroxyethanone

1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,4'-piperidine]-1'-yl]-2-hydroxyethanone (PubChem CID 177382965) has the molecular formula C22H24Cl2N4O2 and a molecular weight of 447.37 g/mol. Its IUPAC name is 1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,4'-piperidine]-1'-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,4'-piperidine]-1'-yl]-2-hydroxyethanone
PubChem CID177382965
Molecular FormulaC22H24Cl2N4O2
Molecular Weight447.37 g/mol
Exact Mass446.13
IUPAC Name1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,4'-piperidine]-1'-yl]-2-hydroxyethanone
SMILESCn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC2(CC4)CCN(C(=O)CO)CC2)n1
InChIInChI=1S/C22H24Cl2N4O2/c1-27-7-3-17(26-27)13-10-15(23)20(24)21-19(13)14-11-22(4-2-16(14)25-21)5-8-28(9-6-22)18(30)12-29/h3,7,10,25,29H,2,4-6,8-9,11-12H2,1H3
InChIKeyJYODOBBNHPRJIC-UHFFFAOYSA-N
XLogP3.96
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
CID 138393371
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
cGAS inhibitor TDI007635
CID 139387817
1-(6,7-Dichloro-9-(1-methyl-1H-pyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)-2-hydroxyethanone
CID 139388865
US20230391786, Example 272
CID 170426886
N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide
CID 166626547
2-Amino-1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone
CID 166627122
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
CID 166627819
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
1-[6,7-Dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)ethanone
CID 166631177
1-[6,7-dichloro-9b-(6-chloro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 166632999

Frequently Asked Questions

What is the IUPAC name of 1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,4'-piperidine]-1'-yl]-2-hydroxyethanone?
The IUPAC name of 1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,4'-piperidine]-1'-yl]-2-hydroxyethanone (CID 177382965) is 1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,4'-piperidine]-1'-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,4'-piperidine]-1'-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,4'-piperidine]-1'-yl]-2-hydroxyethanone is Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC2(CC4)CCN(C(=O)CO)CC2)n1.
What is the InChIKey of 1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,4'-piperidine]-1'-yl]-2-hydroxyethanone?
The InChIKey is JYODOBBNHPRJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O2/c1-27-7-3-17(26-27)13-10-15(23)20(24)21-19(13)14-11-22(4-2-16(14)25-21)5-8-28(9-6-22)18(30)12-29/h3,7,10,25,29H,2,4-6,8-9,11-12H2,1H3.
What are the key properties of 1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,4'-piperidine]-1'-yl]-2-hydroxyethanone?
1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,4'-piperidine]-1'-yl]-2-hydroxyethanone has a molecular weight of 447.37 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,4'-piperidine]-1'-yl]-2-hydroxyethanone is sourced from PubChem (CID 177382965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).