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

C20H20Cl2N4O2 — CID 177382963

IUPAC1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-azetidine]-1'-yl]-2-hydroxyethanone
SMILESCn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC2(CC4)CN(C(=O)CO)C2)n1
InChIInChI=1S/C20H20Cl2N4O2/c1-25-5-3-15(24-25)11-6-13(21)18(22)19-17(11)12-7-20(4-2-14(12)23-19)9-26(10-20)16(28)8-27/h3,5-6,23,27H,2,4,7-10H2,1H3
InChIKeyRCFYXLRTUWDHTE-UHFFFAOYSA-N
MW419.31 g/mol
LogP3.18
Rot. Bonds2

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

1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-azetidine]-1'-yl]-2-hydroxyethanone (PubChem CID 177382963) has the molecular formula C20H20Cl2N4O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is 1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-azetidine]-1'-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-azetidine]-1'-yl]-2-hydroxyethanone
PubChem CID177382963
Molecular FormulaC20H20Cl2N4O2
Molecular Weight419.31 g/mol
Exact Mass418.10
IUPAC Name1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-azetidine]-1'-yl]-2-hydroxyethanone
SMILESCn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC2(CC4)CN(C(=O)CO)C2)n1
InChIInChI=1S/C20H20Cl2N4O2/c1-25-5-3-15(24-25)11-6-13(21)18(22)19-17(11)12-7-20(4-2-14(12)23-19)9-26(10-20)16(28)8-27/h3,5-6,23,27H,2,4,7-10H2,1H3
InChIKeyRCFYXLRTUWDHTE-UHFFFAOYSA-N
XLogP3.18
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 53.18
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
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
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
1,1,1,3,3,3-Hexafluoropropan-2-yl 6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 166636639
1-[6,7-dichloro-9-(1H-pyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 139387870

Frequently Asked Questions

What is the IUPAC name of 1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-azetidine]-1'-yl]-2-hydroxyethanone?
The IUPAC name of 1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-azetidine]-1'-yl]-2-hydroxyethanone (CID 177382963) is 1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-azetidine]-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-3,3'-azetidine]-1'-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-azetidine]-1'-yl]-2-hydroxyethanone is Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC2(CC4)CN(C(=O)CO)C2)n1.
What is the InChIKey of 1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-azetidine]-1'-yl]-2-hydroxyethanone?
The InChIKey is RCFYXLRTUWDHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2/c1-25-5-3-15(24-25)11-6-13(21)18(22)19-17(11)12-7-20(4-2-14(12)23-19)9-26(10-20)16(28)8-27/h3,5-6,23,27H,2,4,7-10H2,1H3.
What are the key properties of 1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-azetidine]-1'-yl]-2-hydroxyethanone?
1-[7,8-dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-azetidine]-1'-yl]-2-hydroxyethanone has a molecular weight of 419.31 g/mol, XLogP of 3.18, 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-3,3'-azetidine]-1'-yl]-2-hydroxyethanone is sourced from PubChem (CID 177382963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).