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

C27H28FN3OS — CID 67196850

IUPACN-[9-[(3-fluorophenyl)methyl]-6-(4-methyl-1,3-thiazol-2-yl)-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
SMILESCc1csc(-c2ccc3c(c2)c2c(n3Cc3cccc(F)c3)CCC(NC(=O)C(C)C)C2)n1
InChIInChI=1S/C27H28FN3OS/c1-16(2)26(32)30-21-8-10-25-23(13-21)22-12-19(27-29-17(3)15-33-27)7-9-24(22)31(25)14-18-5-4-6-20(28)11-18/h4-7,9,11-12,15-16,21H,8,10,13-14H2,1-3H3,(H,30,32)
InChIKeyXBETUUGSQCCHFH-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.89
Rot. Bonds5

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

N-[9-[(3-fluorophenyl)methyl]-6-(4-methyl-1,3-thiazol-2-yl)-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide (PubChem CID 67196850) has the molecular formula C27H28FN3OS and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[9-[(3-fluorophenyl)methyl]-6-(4-methyl-1,3-thiazol-2-yl)-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(3-fluorophenyl)methyl]-6-(4-methyl-1,3-thiazol-2-yl)-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
PubChem CID67196850
Molecular FormulaC27H28FN3OS
Molecular Weight461.61 g/mol
Exact Mass461.19
IUPAC NameN-[9-[(3-fluorophenyl)methyl]-6-(4-methyl-1,3-thiazol-2-yl)-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
SMILESCc1csc(-c2ccc3c(c2)c2c(n3Cc3cccc(F)c3)CCC(NC(=O)C(C)C)C2)n1
InChIInChI=1S/C27H28FN3OS/c1-16(2)26(32)30-21-8-10-25-23(13-21)22-12-19(27-29-17(3)15-33-27)7-9-24(22)31(25)14-18-5-4-6-20(28)11-18/h4-7,9,11-12,15-16,21H,8,10,13-14H2,1-3H3,(H,30,32)
InChIKeyXBETUUGSQCCHFH-UHFFFAOYSA-N
XLogP5.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(3-fluorophenyl)methyl]-6-(4-methyl-1,3-thiazol-2-yl)-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(3-fluorophenyl)methyl]-6-(4-methyl-1,3-thiazol-2-yl)-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide (CID 67196850) is N-[9-[(3-fluorophenyl)methyl]-6-(4-methyl-1,3-thiazol-2-yl)-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(3-fluorophenyl)methyl]-6-(4-methyl-1,3-thiazol-2-yl)-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(3-fluorophenyl)methyl]-6-(4-methyl-1,3-thiazol-2-yl)-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide is Cc1csc(-c2ccc3c(c2)c2c(n3Cc3cccc(F)c3)CCC(NC(=O)C(C)C)C2)n1.
What is the InChIKey of N-[9-[(3-fluorophenyl)methyl]-6-(4-methyl-1,3-thiazol-2-yl)-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide?
The InChIKey is XBETUUGSQCCHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3OS/c1-16(2)26(32)30-21-8-10-25-23(13-21)22-12-19(27-29-17(3)15-33-27)7-9-24(22)31(25)14-18-5-4-6-20(28)11-18/h4-7,9,11-12,15-16,21H,8,10,13-14H2,1-3H3,(H,30,32).
What are the key properties of N-[9-[(3-fluorophenyl)methyl]-6-(4-methyl-1,3-thiazol-2-yl)-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide?
N-[9-[(3-fluorophenyl)methyl]-6-(4-methyl-1,3-thiazol-2-yl)-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide has a molecular weight of 461.61 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(3-fluorophenyl)methyl]-6-(4-methyl-1,3-thiazol-2-yl)-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide is sourced from PubChem (CID 67196850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).