methyl 6-benzoyl-2-cyclohexyl-9-fluoro-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate

C29H25FN2O4 — CID 56588866

IUPACmethyl 6-benzoyl-2-cyclohexyl-9-fluoro-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate
SMILESCOC(=O)c1cc2c(c3c4cc(F)ccc4n(C(=O)c4ccccc4)c13)C(=O)N(C1CCCCC1)C2
InChIInChI=1S/C29H25FN2O4/c1-36-29(35)22-14-18-16-31(20-10-6-3-7-11-20)28(34)24(18)25-21-15-19(30)12-13-23(21)32(26(22)25)27(33)17-8-4-2-5-9-17/h2,4-5,8-9,12-15,20H,3,6-7,10-11,16H2,1H3
InChIKeyHQOWEEPKAMOOPV-UHFFFAOYSA-N
MW484.53 g/mol
LogP5.70
Rot. Bonds3

About methyl 6-benzoyl-2-cyclohexyl-9-fluoro-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate

methyl 6-benzoyl-2-cyclohexyl-9-fluoro-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate (PubChem CID 56588866) has the molecular formula C29H25FN2O4 and a molecular weight of 484.53 g/mol. Its IUPAC name is methyl 6-benzoyl-2-cyclohexyl-9-fluoro-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-benzoyl-2-cyclohexyl-9-fluoro-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate
PubChem CID56588866
Molecular FormulaC29H25FN2O4
Molecular Weight484.53 g/mol
Exact Mass484.18
IUPAC Namemethyl 6-benzoyl-2-cyclohexyl-9-fluoro-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate
SMILESCOC(=O)c1cc2c(c3c4cc(F)ccc4n(C(=O)c4ccccc4)c13)C(=O)N(C1CCCCC1)C2
InChIInChI=1S/C29H25FN2O4/c1-36-29(35)22-14-18-16-31(20-10-6-3-7-11-20)28(34)24(18)25-21-15-19(30)12-13-23(21)32(26(22)25)27(33)17-8-4-2-5-9-17/h2,4-5,8-9,12-15,20H,3,6-7,10-11,16H2,1H3
InChIKeyHQOWEEPKAMOOPV-UHFFFAOYSA-N
XLogP5.70
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-benzoyl-2-cyclohexyl-9-fluoro-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate?
The IUPAC name of methyl 6-benzoyl-2-cyclohexyl-9-fluoro-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate (CID 56588866) is methyl 6-benzoyl-2-cyclohexyl-9-fluoro-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate.
What is the SMILES notation for methyl 6-benzoyl-2-cyclohexyl-9-fluoro-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate?
The canonical SMILES for methyl 6-benzoyl-2-cyclohexyl-9-fluoro-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate is COC(=O)c1cc2c(c3c4cc(F)ccc4n(C(=O)c4ccccc4)c13)C(=O)N(C1CCCCC1)C2.
What is the InChIKey of methyl 6-benzoyl-2-cyclohexyl-9-fluoro-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate?
The InChIKey is HQOWEEPKAMOOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O4/c1-36-29(35)22-14-18-16-31(20-10-6-3-7-11-20)28(34)24(18)25-21-15-19(30)12-13-23(21)32(26(22)25)27(33)17-8-4-2-5-9-17/h2,4-5,8-9,12-15,20H,3,6-7,10-11,16H2,1H3.
What are the key properties of methyl 6-benzoyl-2-cyclohexyl-9-fluoro-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate?
methyl 6-benzoyl-2-cyclohexyl-9-fluoro-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate has a molecular weight of 484.53 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-benzoyl-2-cyclohexyl-9-fluoro-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate is sourced from PubChem (CID 56588866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).