3-bromo-8-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one

C25H26BrNO5 — CID 70194004

IUPAC3-bromo-8-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one
SMILESCC1(C)O[C@H](CO)[C@@H](COc2ccc3c(c2)C(C)(C)c2[nH]c4cc(Br)ccc4c2C3=O)O1
InChIInChI=1S/C25H26BrNO5/c1-24(2)17-10-14(30-12-20-19(11-28)31-25(3,4)32-20)6-8-15(17)22(29)21-16-7-5-13(26)9-18(16)27-23(21)24/h5-10,19-20,27-28H,11-12H2,1-4H3/t19-,20-/m1/s1
InChIKeyIVVWEQYCEGEQHF-WOJBJXKFSA-N
MW500.39 g/mol
LogP4.69
Rot. Bonds4

About 3-bromo-8-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one

3-bromo-8-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one (PubChem CID 70194004) has the molecular formula C25H26BrNO5 and a molecular weight of 500.39 g/mol. Its IUPAC name is 3-bromo-8-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name3-bromo-8-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one
PubChem CID70194004
Molecular FormulaC25H26BrNO5
Molecular Weight500.39 g/mol
Exact Mass499.10
IUPAC Name3-bromo-8-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one
SMILESCC1(C)O[C@H](CO)[C@@H](COc2ccc3c(c2)C(C)(C)c2[nH]c4cc(Br)ccc4c2C3=O)O1
InChIInChI=1S/C25H26BrNO5/c1-24(2)17-10-14(30-12-20-19(11-28)31-25(3,4)32-20)6-8-15(17)22(29)21-16-7-5-13(26)9-18(16)27-23(21)24/h5-10,19-20,27-28H,11-12H2,1-4H3/t19-,20-/m1/s1
InChIKeyIVVWEQYCEGEQHF-WOJBJXKFSA-N
XLogP4.69
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-bromo-8-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one?
The IUPAC name of 3-bromo-8-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one (CID 70194004) is 3-bromo-8-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 3-bromo-8-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 3-bromo-8-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one is CC1(C)O[C@H](CO)[C@@H](COc2ccc3c(c2)C(C)(C)c2[nH]c4cc(Br)ccc4c2C3=O)O1.
What is the InChIKey of 3-bromo-8-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one?
The InChIKey is IVVWEQYCEGEQHF-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H26BrNO5/c1-24(2)17-10-14(30-12-20-19(11-28)31-25(3,4)32-20)6-8-15(17)22(29)21-16-7-5-13(26)9-18(16)27-23(21)24/h5-10,19-20,27-28H,11-12H2,1-4H3/t19-,20-/m1/s1.
What are the key properties of 3-bromo-8-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one?
3-bromo-8-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one has a molecular weight of 500.39 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 70194004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).