3-(carbazol-9-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione

C27H17NO4 — CID 162661723

IUPAC3-(carbazol-9-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C27H17NO4/c29-22-11-5-8-18-24(22)27(32)25-19(26(18)31)12-15(13-23(25)30)14-28-20-9-3-1-6-16(20)17-7-2-4-10-21(17)28/h1-13,29-30H,14H2
InChIKeyIPMVQJHXIUPEEJ-UHFFFAOYSA-N
MW419.44 g/mol
LogP5.03
Rot. Bonds2

About 3-(carbazol-9-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione

3-(carbazol-9-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione (PubChem CID 162661723) has the molecular formula C27H17NO4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-(carbazol-9-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name3-(carbazol-9-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione
PubChem CID162661723
Molecular FormulaC27H17NO4
Molecular Weight419.44 g/mol
Exact Mass419.12
IUPAC Name3-(carbazol-9-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C27H17NO4/c29-22-11-5-8-18-24(22)27(32)25-19(26(18)31)12-15(13-23(25)30)14-28-20-9-3-1-6-16(20)17-7-2-4-10-21(17)28/h1-13,29-30H,14H2
InChIKeyIPMVQJHXIUPEEJ-UHFFFAOYSA-N
XLogP5.03
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.44
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine
CID 54713170
3-hydroxy-N-[[2-oxo-1-(phenylmethyl)-3-indolylidene]amino]-2-naphthalenecarboxamide
CID 1098340
1,8-dihydroxy-10-(1H-indole-2-carbonyl)-10H-anthracen-9-one
CID 9929235
1,8-dihydroxy-10-[2-(1H-indol-3-yl)acetyl]-10H-anthracen-9-one
CID 10809973
4,5-dihydroxy-9,10-dioxo-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]anthracene-2-carboxamide
CID 102433391
JWH 073 2-hydroxyindole metabolite
CID 53394098
JWH 018 2-hydroxyindole metabolite
CID 53394445
3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2-[(Z)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine
CID 54736625
methyl 5-benzyl-2-hydroxy-11-methylene-6-oxo-5H-benzo(b)carbazole-1-carboxylate
CID 404604
3-hydroxy-N'-[(1-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2-naphthohydrazide
CID 135437688
3-(3-Carboxy-4-hydroxyphenyl)-2-phenylbenz[e]indole
CID 12270320
3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;2-[(Z)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine
CID 54742181

Frequently Asked Questions

What is the IUPAC name of 3-(carbazol-9-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione?
The IUPAC name of 3-(carbazol-9-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione (CID 162661723) is 3-(carbazol-9-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 3-(carbazol-9-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 3-(carbazol-9-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione is O=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3c4ccccc4c4ccccc43)cc21.
What is the InChIKey of 3-(carbazol-9-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione?
The InChIKey is IPMVQJHXIUPEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17NO4/c29-22-11-5-8-18-24(22)27(32)25-19(26(18)31)12-15(13-23(25)30)14-28-20-9-3-1-6-16(20)17-7-2-4-10-21(17)28/h1-13,29-30H,14H2.
What are the key properties of 3-(carbazol-9-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione?
3-(carbazol-9-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione has a molecular weight of 419.44 g/mol, XLogP of 5.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbazol-9-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 162661723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).