[9-[(3-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl] acetate

C27H28N2O3S — CID 67571950

IUPAC[9-[(3-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl] acetate
SMILESCCCc1cc(OC(C)=O)c(SC)c2c1c1ccccc1n2Cc1cccc(NC(C)=O)c1
InChIInChI=1S/C27H28N2O3S/c1-5-9-20-15-24(32-18(3)31)27(33-4)26-25(20)22-12-6-7-13-23(22)29(26)16-19-10-8-11-21(14-19)28-17(2)30/h6-8,10-15H,5,9,16H2,1-4H3,(H,28,30)
InChIKeyFTIFUBAANWOQHZ-UHFFFAOYSA-N
MW460.60 g/mol
LogP6.40
Rot. Bonds7

About [9-[(3-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl] acetate

[9-[(3-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl] acetate (PubChem CID 67571950) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is [9-[(3-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl] acetate.

Molecular Properties

Compound Name[9-[(3-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl] acetate
PubChem CID67571950
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Name[9-[(3-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl] acetate
SMILESCCCc1cc(OC(C)=O)c(SC)c2c1c1ccccc1n2Cc1cccc(NC(C)=O)c1
InChIInChI=1S/C27H28N2O3S/c1-5-9-20-15-24(32-18(3)31)27(33-4)26-25(20)22-12-6-7-13-23(22)29(26)16-19-10-8-11-21(14-19)28-17(2)30/h6-8,10-15H,5,9,16H2,1-4H3,(H,28,30)
InChIKeyFTIFUBAANWOQHZ-UHFFFAOYSA-N
XLogP6.40
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[9-[(4-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl]acetate
CID 54568292
(9-benzyl-4-methyl-1-propan-2-ylsulfanylcarbazol-2-yl) acetate
CID 67761724
[9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl] acetate
CID 67571308
(9-benzyl-4-methyl-1-propoxycarbazol-2-yl) acetate
CID 67762157
N-[3-[(3-oxo-2H-indazol-1-yl)methyl]phenyl]acetamide
CID 19805432
9-[(3-acetamidophenyl)methyl]-7-methylcarbazole-4-carboxamide
CID 174414730
2-[9-[2-(4-acetamidophenyl)ethylsulfanyl]-4-propylcarbazol-2-yl]acetic acid
CID 67695952
2-(9-benzyl-4-ethyl-6-methoxy-1-methylsulfanylcarbazol-2-yl)acetic acid
CID 67696118
(4,9-dimethyl-1-propylsulfanylcarbazol-2-yl) acetate
CID 67761430
N-[3-(ethylaminomethyl)phenyl]acetamide
CID 43601248
N-(4-phenylmethoxy-3-propylphenyl)acetamide
CID 57080743
N-[(3-acetamidophenyl)methyl]-2-(2-methylphenoxy)acetamide
CID 39575947

Frequently Asked Questions

What is the IUPAC name of [9-[(3-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl] acetate?
The IUPAC name of [9-[(3-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl] acetate (CID 67571950) is [9-[(3-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl] acetate.
What is the SMILES notation for [9-[(3-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl] acetate?
The canonical SMILES for [9-[(3-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl] acetate is CCCc1cc(OC(C)=O)c(SC)c2c1c1ccccc1n2Cc1cccc(NC(C)=O)c1.
What is the InChIKey of [9-[(3-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl] acetate?
The InChIKey is FTIFUBAANWOQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-5-9-20-15-24(32-18(3)31)27(33-4)26-25(20)22-12-6-7-13-23(22)29(26)16-19-10-8-11-21(14-19)28-17(2)30/h6-8,10-15H,5,9,16H2,1-4H3,(H,28,30).
What are the key properties of [9-[(3-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl] acetate?
[9-[(3-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl] acetate has a molecular weight of 460.60 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(3-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl] acetate is sourced from PubChem (CID 67571950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).