4-(aminomethyl)-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C23H23N3O4 — CID 167193761

IUPAC4-(aminomethyl)-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2cc(OC[C@H](O)CO)ccc2C(=O)c2c1[nH]c1c(CN)c(C#N)ccc21
InChIInChI=1S/C23H23N3O4/c1-23(2)18-7-14(30-11-13(28)10-27)4-6-15(18)21(29)19-16-5-3-12(8-24)17(9-25)20(16)26-22(19)23/h3-7,13,26-28H,9-11,25H2,1-2H3/t13-/m1/s1
InChIKeyLFYJXZFITTVVQY-CYBMUJFWSA-N
MW405.45 g/mol
LogP2.10
Rot. Bonds5

About 4-(aminomethyl)-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

4-(aminomethyl)-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 167193761) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 4-(aminomethyl)-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name4-(aminomethyl)-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID167193761
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name4-(aminomethyl)-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2cc(OC[C@H](O)CO)ccc2C(=O)c2c1[nH]c1c(CN)c(C#N)ccc21
InChIInChI=1S/C23H23N3O4/c1-23(2)18-7-14(30-11-13(28)10-27)4-6-15(18)21(29)19-16-5-3-12(8-24)17(9-25)20(16)26-22(19)23/h3-7,13,26-28H,9-11,25H2,1-2H3/t13-/m1/s1
InChIKeyLFYJXZFITTVVQY-CYBMUJFWSA-N
XLogP2.10
TPSA132.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-(aminomethyl)-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile with MolForge

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Related Compounds

3-cyano-8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid
CID 66834805
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 4-(aminomethyl)-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 4-(aminomethyl)-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 167193761) is 4-(aminomethyl)-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 4-(aminomethyl)-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 4-(aminomethyl)-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CC1(C)c2cc(OC[C@H](O)CO)ccc2C(=O)c2c1[nH]c1c(CN)c(C#N)ccc21.
What is the InChIKey of 4-(aminomethyl)-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is LFYJXZFITTVVQY-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-23(2)18-7-14(30-11-13(28)10-27)4-6-15(18)21(29)19-16-5-3-12(8-24)17(9-25)20(16)26-22(19)23/h3-7,13,26-28H,9-11,25H2,1-2H3/t13-/m1/s1.
What are the key properties of 4-(aminomethyl)-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
4-(aminomethyl)-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 405.45 g/mol, XLogP of 2.10, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 167193761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).