N-[9-[(3-fluorophenyl)methyl]-6-propoxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide

C26H31FN2O2 — CID 59161273

IUPACN-[9-[(3-fluorophenyl)methyl]-6-propoxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
SMILESCCCOc1ccc2c(c1)c1c(n2Cc2cccc(F)c2)CCC(NC(=O)C(C)C)C1
InChIInChI=1S/C26H31FN2O2/c1-4-12-31-21-9-11-25-23(15-21)22-14-20(28-26(30)17(2)3)8-10-24(22)29(25)16-18-6-5-7-19(27)13-18/h5-7,9,11,13,15,17,20H,4,8,10,12,14,16H2,1-3H3,(H,28,30)
InChIKeyIGEJIGLQFKIGQA-UHFFFAOYSA-N
MW422.54 g/mol
LogP5.25
Rot. Bonds7

About N-[9-[(3-fluorophenyl)methyl]-6-propoxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide

N-[9-[(3-fluorophenyl)methyl]-6-propoxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide (PubChem CID 59161273) has the molecular formula C26H31FN2O2 and a molecular weight of 422.54 g/mol. Its IUPAC name is N-[9-[(3-fluorophenyl)methyl]-6-propoxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(3-fluorophenyl)methyl]-6-propoxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
PubChem CID59161273
Molecular FormulaC26H31FN2O2
Molecular Weight422.54 g/mol
Exact Mass422.24
IUPAC NameN-[9-[(3-fluorophenyl)methyl]-6-propoxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
SMILESCCCOc1ccc2c(c1)c1c(n2Cc2cccc(F)c2)CCC(NC(=O)C(C)C)C1
InChIInChI=1S/C26H31FN2O2/c1-4-12-31-21-9-11-25-23(15-21)22-14-20(28-26(30)17(2)3)8-10-24(22)29(25)16-18-6-5-7-19(27)13-18/h5-7,9,11,13,15,17,20H,4,8,10,12,14,16H2,1-3H3,(H,28,30)
InChIKeyIGEJIGLQFKIGQA-UHFFFAOYSA-N
XLogP5.25
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze N-[9-[(3-fluorophenyl)methyl]-6-propoxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[9-[(3-fluorophenyl)methyl]-6-propoxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(3-fluorophenyl)methyl]-6-propoxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide (CID 59161273) is N-[9-[(3-fluorophenyl)methyl]-6-propoxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(3-fluorophenyl)methyl]-6-propoxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(3-fluorophenyl)methyl]-6-propoxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide is CCCOc1ccc2c(c1)c1c(n2Cc2cccc(F)c2)CCC(NC(=O)C(C)C)C1.
What is the InChIKey of N-[9-[(3-fluorophenyl)methyl]-6-propoxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide?
The InChIKey is IGEJIGLQFKIGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O2/c1-4-12-31-21-9-11-25-23(15-21)22-14-20(28-26(30)17(2)3)8-10-24(22)29(25)16-18-6-5-7-19(27)13-18/h5-7,9,11,13,15,17,20H,4,8,10,12,14,16H2,1-3H3,(H,28,30).
What are the key properties of N-[9-[(3-fluorophenyl)methyl]-6-propoxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide?
N-[9-[(3-fluorophenyl)methyl]-6-propoxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide has a molecular weight of 422.54 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(3-fluorophenyl)methyl]-6-propoxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide is sourced from PubChem (CID 59161273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).