3-cyano-8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid

C23H20N2O6 — CID 66834805

IUPAC3-cyano-8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid
SMILESCC1(C)c2cc(OC[C@@H](O)CO)ccc2C(=O)c2c1[nH]c1c(C(=O)O)c(C#N)ccc21
InChIInChI=1S/C23H20N2O6/c1-23(2)16-7-13(31-10-12(27)9-26)4-6-14(16)20(28)18-15-5-3-11(8-24)17(22(29)30)19(15)25-21(18)23/h3-7,12,25-27H,9-10H2,1-2H3,(H,29,30)/t12-/m0/s1
InChIKeyYUXWEWQBNVEPIA-LBPRGKRZSA-N
MW420.42 g/mol
LogP2.34
Rot. Bonds5

About 3-cyano-8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid

3-cyano-8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid (PubChem CID 66834805) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is 3-cyano-8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid.

Molecular Properties

Compound Name3-cyano-8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid
PubChem CID66834805
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Name3-cyano-8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid
SMILESCC1(C)c2cc(OC[C@@H](O)CO)ccc2C(=O)c2c1[nH]c1c(C(=O)O)c(C#N)ccc21
InChIInChI=1S/C23H20N2O6/c1-23(2)16-7-13(31-10-12(27)9-26)4-6-14(16)20(28)18-15-5-3-11(8-24)17(22(29)30)19(15)25-21(18)23/h3-7,12,25-27H,9-10H2,1-2H3,(H,29,30)/t12-/m0/s1
InChIKeyYUXWEWQBNVEPIA-LBPRGKRZSA-N
XLogP2.34
TPSA143.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-cyano-8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid with MolForge

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Related Compounds

4-(aminomethyl)-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 167193761
3-amino-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid
CID 70195661
8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66833887
8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-sulfanyl-5H-benzo[b]carbazol-11-one
CID 118670145
4-fluoro-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 134376008
4-hydroxy-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 134376134
8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-thiophen-2-yl-5H-benzo[b]carbazol-11-one
CID 66835002
8-[(2R)-2,3-dihydroxypropoxy]-1,10,10-trimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 158987407
8-(2,3-dihydroxypropoxy)-6,6-dimethyl-3-(1,3-thiazol-5-yl)-5H-benzo[b]carbazol-11-one
CID 66835077
8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-4-(trifluoromethyl)-5H-benzo[b]carbazole-3-carbonitrile
CID 134375489
8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-3,4-dicarbonitrile
CID 66835106
3-bromo-8-(2,3-dihydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
CID 77194267

Frequently Asked Questions

What is the IUPAC name of 3-cyano-8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid?
The IUPAC name of 3-cyano-8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid (CID 66834805) is 3-cyano-8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid.
What is the SMILES notation for 3-cyano-8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid?
The canonical SMILES for 3-cyano-8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid is CC1(C)c2cc(OC[C@@H](O)CO)ccc2C(=O)c2c1[nH]c1c(C(=O)O)c(C#N)ccc21.
What is the InChIKey of 3-cyano-8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid?
The InChIKey is YUXWEWQBNVEPIA-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H20N2O6/c1-23(2)16-7-13(31-10-12(27)9-26)4-6-14(16)20(28)18-15-5-3-11(8-24)17(22(29)30)19(15)25-21(18)23/h3-7,12,25-27H,9-10H2,1-2H3,(H,29,30)/t12-/m0/s1.
What are the key properties of 3-cyano-8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid?
3-cyano-8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid has a molecular weight of 420.42 g/mol, XLogP of 2.34, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid is sourced from PubChem (CID 66834805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).