3-cyano-N-(1,3-dihydroxypropan-2-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide

C23H21N3O4 — CID 66834824

IUPAC3-cyano-N-(1,3-dihydroxypropan-2-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide
SMILESCC1(C)c2cc(C(=O)NC(CO)CO)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C23H21N3O4/c1-23(2)17-8-13(22(30)25-14(10-27)11-28)4-6-15(17)20(29)19-16-5-3-12(9-24)7-18(16)26-21(19)23/h3-8,14,26-28H,10-11H2,1-2H3,(H,25,30)
InChIKeyYWYQVOCUBJPXRO-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.99
Rot. Bonds4

About 3-cyano-N-(1,3-dihydroxypropan-2-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide

3-cyano-N-(1,3-dihydroxypropan-2-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide (PubChem CID 66834824) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-cyano-N-(1,3-dihydroxypropan-2-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide.

Molecular Properties

Compound Name3-cyano-N-(1,3-dihydroxypropan-2-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide
PubChem CID66834824
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name3-cyano-N-(1,3-dihydroxypropan-2-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide
SMILESCC1(C)c2cc(C(=O)NC(CO)CO)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C23H21N3O4/c1-23(2)17-8-13(22(30)25-14(10-27)11-28)4-6-15(17)20(29)19-16-5-3-12(9-24)7-18(16)26-21(19)23/h3-8,14,26-28H,10-11H2,1-2H3,(H,25,30)
InChIKeyYWYQVOCUBJPXRO-UHFFFAOYSA-N
XLogP1.99
TPSA126.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(1,3-dihydroxypropan-2-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide?
The IUPAC name of 3-cyano-N-(1,3-dihydroxypropan-2-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide (CID 66834824) is 3-cyano-N-(1,3-dihydroxypropan-2-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide.
What is the SMILES notation for 3-cyano-N-(1,3-dihydroxypropan-2-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide?
The canonical SMILES for 3-cyano-N-(1,3-dihydroxypropan-2-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide is CC1(C)c2cc(C(=O)NC(CO)CO)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21.
What is the InChIKey of 3-cyano-N-(1,3-dihydroxypropan-2-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide?
The InChIKey is YWYQVOCUBJPXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-23(2)17-8-13(22(30)25-14(10-27)11-28)4-6-15(17)20(29)19-16-5-3-12(9-24)7-18(16)26-21(19)23/h3-8,14,26-28H,10-11H2,1-2H3,(H,25,30).
What are the key properties of 3-cyano-N-(1,3-dihydroxypropan-2-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide?
3-cyano-N-(1,3-dihydroxypropan-2-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 1.99, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(1,3-dihydroxypropan-2-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide is sourced from PubChem (CID 66834824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).