9-(3-hydroxy-3-methylbutyl)-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C25H26N2O3 — CID 66834113

IUPAC9-(3-hydroxy-3-methylbutyl)-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCOc1cc2c(cc1CCC(C)(C)O)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C
InChIInChI=1S/C25H26N2O3/c1-24(2,29)9-8-15-11-17-18(12-20(15)30-5)25(3,4)23-21(22(17)28)16-7-6-14(13-26)10-19(16)27-23/h6-7,10-12,27,29H,8-9H2,1-5H3
InChIKeyXMVGSVSYHWDACM-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.62
Rot. Bonds4

About 9-(3-hydroxy-3-methylbutyl)-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

9-(3-hydroxy-3-methylbutyl)-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66834113) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 9-(3-hydroxy-3-methylbutyl)-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-(3-hydroxy-3-methylbutyl)-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66834113
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name9-(3-hydroxy-3-methylbutyl)-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCOc1cc2c(cc1CCC(C)(C)O)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C
InChIInChI=1S/C25H26N2O3/c1-24(2,29)9-8-15-11-17-18(12-20(15)30-5)25(3,4)23-21(22(17)28)16-7-6-14(13-26)10-19(16)27-23/h6-7,10-12,27,29H,8-9H2,1-5H3
InChIKeyXMVGSVSYHWDACM-UHFFFAOYSA-N
XLogP4.62
TPSA86.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(3-hydroxy-3-methylbutyl)-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 9-(3-hydroxy-3-methylbutyl)-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 66834113) is 9-(3-hydroxy-3-methylbutyl)-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 9-(3-hydroxy-3-methylbutyl)-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 9-(3-hydroxy-3-methylbutyl)-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is COc1cc2c(cc1CCC(C)(C)O)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C.
What is the InChIKey of 9-(3-hydroxy-3-methylbutyl)-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is XMVGSVSYHWDACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-24(2,29)9-8-15-11-17-18(12-20(15)30-5)25(3,4)23-21(22(17)28)16-7-6-14(13-26)10-19(16)27-23/h6-7,10-12,27,29H,8-9H2,1-5H3.
What are the key properties of 9-(3-hydroxy-3-methylbutyl)-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
9-(3-hydroxy-3-methylbutyl)-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 402.49 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-hydroxy-3-methylbutyl)-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66834113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).