methyl 9-[(2-cyanophenyl)methyl]-5-oxo-7-pentyl-7,8-dihydro-6H-carbazole-4-carboxylate

C27H28N2O3 — CID 22740022

IUPACmethyl 9-[(2-cyanophenyl)methyl]-5-oxo-7-pentyl-7,8-dihydro-6H-carbazole-4-carboxylate
SMILESCCCCCC1CC(=O)c2c(n(Cc3ccccc3C#N)c3cccc(C(=O)OC)c23)C1
InChIInChI=1S/C27H28N2O3/c1-3-4-5-9-18-14-23-26(24(30)15-18)25-21(27(31)32-2)12-8-13-22(25)29(23)17-20-11-7-6-10-19(20)16-28/h6-8,10-13,18H,3-5,9,14-15,17H2,1-2H3
InChIKeyNJMWQQFNQLDAJL-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.67
Rot. Bonds7

About methyl 9-[(2-cyanophenyl)methyl]-5-oxo-7-pentyl-7,8-dihydro-6H-carbazole-4-carboxylate

methyl 9-[(2-cyanophenyl)methyl]-5-oxo-7-pentyl-7,8-dihydro-6H-carbazole-4-carboxylate (PubChem CID 22740022) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is methyl 9-[(2-cyanophenyl)methyl]-5-oxo-7-pentyl-7,8-dihydro-6H-carbazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 9-[(2-cyanophenyl)methyl]-5-oxo-7-pentyl-7,8-dihydro-6H-carbazole-4-carboxylate
PubChem CID22740022
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Namemethyl 9-[(2-cyanophenyl)methyl]-5-oxo-7-pentyl-7,8-dihydro-6H-carbazole-4-carboxylate
SMILESCCCCCC1CC(=O)c2c(n(Cc3ccccc3C#N)c3cccc(C(=O)OC)c23)C1
InChIInChI=1S/C27H28N2O3/c1-3-4-5-9-18-14-23-26(24(30)15-18)25-21(27(31)32-2)12-8-13-22(25)29(23)17-20-11-7-6-10-19(20)16-28/h6-8,10-13,18H,3-5,9,14-15,17H2,1-2H3
InChIKeyNJMWQQFNQLDAJL-UHFFFAOYSA-N
XLogP5.67
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 9-[(2-cyanophenyl)methyl]-5-oxo-7-pentyl-7,8-dihydro-6H-carbazole-4-carboxylate with MolForge

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Related Compounds

methyl 7-ethyl-5-oxo-9-[(2-phenoxyphenyl)methyl]-7,8-dihydro-6H-carbazole-4-carboxylate
CID 22738500
methyl 7-(4-chlorophenyl)-9-[(2-chlorophenyl)methyl]-5-oxo-7,8-dihydro-6H-carbazole-4-carboxylate
CID 22741387
methyl 9-[(2-bromophenyl)methyl]-5-oxo-7,8-dihydro-6H-carbazole-4-carboxylate
CID 22740051
methyl 9-benzyl-5-oxo-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-carbazole-4-carboxylate
CID 142637479
methyl 9-(cyclopentylmethyl)-5-oxo-7,8-dihydro-6H-carbazole-4-carboxylate
CID 22738604
9-[(2-cyanophenyl)methyl]-7-propylcarbazole-4-carboxamide
CID 175235910
methyl 5-ethyl-1-oxo-3,4-dihydro-2H-pyrido[4,3-b]indole-9-carboxylate
CID 59086102
2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate
CID 91882348
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
methyl 3-cyano-2-propoxybenzoate
CID 70107725
methyl 2-cyano-3-ethylbenzoate
CID 129259589
N-[[(3S)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyacetamide
CID 95213607

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(2-cyanophenyl)methyl]-5-oxo-7-pentyl-7,8-dihydro-6H-carbazole-4-carboxylate?
The IUPAC name of methyl 9-[(2-cyanophenyl)methyl]-5-oxo-7-pentyl-7,8-dihydro-6H-carbazole-4-carboxylate (CID 22740022) is methyl 9-[(2-cyanophenyl)methyl]-5-oxo-7-pentyl-7,8-dihydro-6H-carbazole-4-carboxylate.
What is the SMILES notation for methyl 9-[(2-cyanophenyl)methyl]-5-oxo-7-pentyl-7,8-dihydro-6H-carbazole-4-carboxylate?
The canonical SMILES for methyl 9-[(2-cyanophenyl)methyl]-5-oxo-7-pentyl-7,8-dihydro-6H-carbazole-4-carboxylate is CCCCCC1CC(=O)c2c(n(Cc3ccccc3C#N)c3cccc(C(=O)OC)c23)C1.
What is the InChIKey of methyl 9-[(2-cyanophenyl)methyl]-5-oxo-7-pentyl-7,8-dihydro-6H-carbazole-4-carboxylate?
The InChIKey is NJMWQQFNQLDAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-3-4-5-9-18-14-23-26(24(30)15-18)25-21(27(31)32-2)12-8-13-22(25)29(23)17-20-11-7-6-10-19(20)16-28/h6-8,10-13,18H,3-5,9,14-15,17H2,1-2H3.
What are the key properties of methyl 9-[(2-cyanophenyl)methyl]-5-oxo-7-pentyl-7,8-dihydro-6H-carbazole-4-carboxylate?
methyl 9-[(2-cyanophenyl)methyl]-5-oxo-7-pentyl-7,8-dihydro-6H-carbazole-4-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(2-cyanophenyl)methyl]-5-oxo-7-pentyl-7,8-dihydro-6H-carbazole-4-carboxylate is sourced from PubChem (CID 22740022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).