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

C22H22Cl2N4O2 — CID 177382974

IUPAC1-[5-(6-amino-3-pyridinyl)-7,8-dichlorospiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone
SMILESNc1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC2(CC4)CCN(C(=O)CO)C2)cn1
InChIInChI=1S/C22H22Cl2N4O2/c23-15-7-13(12-1-2-17(25)26-9-12)19-14-8-22(5-6-28(11-22)18(30)10-29)4-3-16(14)27-21(19)20(15)24/h1-2,7,9,27,29H,3-6,8,10-11H2,(H2,25,26)
InChIKeyQZANLWMYLQERSP-UHFFFAOYSA-N
MW445.35 g/mol
LogP3.82
Rot. Bonds2

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

1-[5-(6-amino-3-pyridinyl)-7,8-dichlorospiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone (PubChem CID 177382974) has the molecular formula C22H22Cl2N4O2 and a molecular weight of 445.35 g/mol. Its IUPAC name is 1-[5-(6-amino-3-pyridinyl)-7,8-dichlorospiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[5-(6-amino-3-pyridinyl)-7,8-dichlorospiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone
PubChem CID177382974
Molecular FormulaC22H22Cl2N4O2
Molecular Weight445.35 g/mol
Exact Mass444.11
IUPAC Name1-[5-(6-amino-3-pyridinyl)-7,8-dichlorospiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone
SMILESNc1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC2(CC4)CCN(C(=O)CO)C2)cn1
InChIInChI=1S/C22H22Cl2N4O2/c23-15-7-13(12-1-2-17(25)26-9-12)19-14-8-22(5-6-28(11-22)18(30)10-29)4-3-16(14)27-21(19)20(15)24/h1-2,7,9,27,29H,3-6,8,10-11H2,(H2,25,26)
InChIKeyQZANLWMYLQERSP-UHFFFAOYSA-N
XLogP3.82
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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
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
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-9b-(6-chloro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 166632999
[2-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate
CID 166635354
1-[6,7-dichloro-9b-(6-fluoro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 166628968
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
cGAS-IN-3
CID 171391873
1-[(3S)-7,8-dichloro-5-[1-(difluoromethyl)pyrazol-3-yl]spiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone
CID 177382960
1-[7,8-Dichloro-5-(1-methylpyrazol-3-yl)spiro[1,2,4,9-tetrahydrocarbazole-3,3'-azetidine]-1'-yl]-2-hydroxyethanone
CID 177382963

Frequently Asked Questions

What is the IUPAC name of 1-[5-(6-amino-3-pyridinyl)-7,8-dichlorospiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone?
The IUPAC name of 1-[5-(6-amino-3-pyridinyl)-7,8-dichlorospiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone (CID 177382974) is 1-[5-(6-amino-3-pyridinyl)-7,8-dichlorospiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[5-(6-amino-3-pyridinyl)-7,8-dichlorospiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[5-(6-amino-3-pyridinyl)-7,8-dichlorospiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone is Nc1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC2(CC4)CCN(C(=O)CO)C2)cn1.
What is the InChIKey of 1-[5-(6-amino-3-pyridinyl)-7,8-dichlorospiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone?
The InChIKey is QZANLWMYLQERSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O2/c23-15-7-13(12-1-2-17(25)26-9-12)19-14-8-22(5-6-28(11-22)18(30)10-29)4-3-16(14)27-21(19)20(15)24/h1-2,7,9,27,29H,3-6,8,10-11H2,(H2,25,26).
What are the key properties of 1-[5-(6-amino-3-pyridinyl)-7,8-dichlorospiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone?
1-[5-(6-amino-3-pyridinyl)-7,8-dichlorospiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone has a molecular weight of 445.35 g/mol, XLogP of 3.82, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(6-amino-3-pyridinyl)-7,8-dichlorospiro[1,2,4,9-tetrahydrocarbazole-3,3'-pyrrolidine]-1'-yl]-2-hydroxyethanone is sourced from PubChem (CID 177382974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).