2-[5-carbamoyl-9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid

C28H35N3O5 — CID 22738958

IUPAC2-[5-carbamoyl-9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid
SMILESCCCOc1cc(OC(CC)C(=O)O)cc2c3c(C(N)=O)cccc3n(CCCCCCCC#N)c12
InChIInChI=1S/C28H35N3O5/c1-3-16-35-24-18-19(36-23(4-2)28(33)34)17-21-25-20(27(30)32)12-11-13-22(25)31(26(21)24)15-10-8-6-5-7-9-14-29/h11-13,17-18,23H,3-10,15-16H2,1-2H3,(H2,30,32)(H,33,34)
InChIKeyJXXWMTKZLDKIHC-UHFFFAOYSA-N
MW493.60 g/mol
LogP5.79
Rot. Bonds15

About 2-[5-carbamoyl-9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid

2-[5-carbamoyl-9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid (PubChem CID 22738958) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is 2-[5-carbamoyl-9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid.

Molecular Properties

Compound Name2-[5-carbamoyl-9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid
PubChem CID22738958
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Name2-[5-carbamoyl-9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid
SMILESCCCOc1cc(OC(CC)C(=O)O)cc2c3c(C(N)=O)cccc3n(CCCCCCCC#N)c12
InChIInChI=1S/C28H35N3O5/c1-3-16-35-24-18-19(36-23(4-2)28(33)34)17-21-25-20(27(30)32)12-11-13-22(25)31(26(21)24)15-10-8-6-5-7-9-14-29/h11-13,17-18,23H,3-10,15-16H2,1-2H3,(H2,30,32)(H,33,34)
InChIKeyJXXWMTKZLDKIHC-UHFFFAOYSA-N
XLogP5.79
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[5-carbamoyl-9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid
CID 140998422
2-(3-dodecoxycarbonylphenoxy)butanoic acid
CID 20559615
3-[(1R)-1-carboxypropoxy]benzoic acid
CID 73424719
(2S)-2-(3-aminophenoxy)butanoic acid
CID 40788014
ethyl 2-(3-carbamoylphenoxy)butanoate
CID 64662255
3-amino-2-nonoxybenzamide
CID 107873437
3-amino-2-(1-cyanopropoxy)benzamide
CID 107873452
8-[3-(dimethylamino)propyl]-9-methyl-6-(3-oxo-3-propoxypropoxy)carbazole-4-carboxylic acid
CID 22739576
2-[5-carbamoyl-9-(3-phenylpropyl)carbazol-4-yl]oxyacetic acid
CID 22740410
7-butyl-9-[[3-(difluoromethoxy)phenyl]methyl]carbazole-4-carboxamide
CID 174400322
9-[[4-(difluoromethoxy)phenyl]methyl]-7-propylcarbazole-4-carboxamide
CID 175233543
9-[(4-cyanophenyl)methyl]-7-pentylcarbazole-4-carboxamide
CID 174417636

Frequently Asked Questions

What is the IUPAC name of 2-[5-carbamoyl-9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid?
The IUPAC name of 2-[5-carbamoyl-9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid (CID 22738958) is 2-[5-carbamoyl-9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid.
What is the SMILES notation for 2-[5-carbamoyl-9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid?
The canonical SMILES for 2-[5-carbamoyl-9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid is CCCOc1cc(OC(CC)C(=O)O)cc2c3c(C(N)=O)cccc3n(CCCCCCCC#N)c12.
What is the InChIKey of 2-[5-carbamoyl-9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid?
The InChIKey is JXXWMTKZLDKIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-3-16-35-24-18-19(36-23(4-2)28(33)34)17-21-25-20(27(30)32)12-11-13-22(25)31(26(21)24)15-10-8-6-5-7-9-14-29/h11-13,17-18,23H,3-10,15-16H2,1-2H3,(H2,30,32)(H,33,34).
What are the key properties of 2-[5-carbamoyl-9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid?
2-[5-carbamoyl-9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid has a molecular weight of 493.60 g/mol, XLogP of 5.79, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-carbamoyl-9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid is sourced from PubChem (CID 22738958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).