propan-2-yl 2-(9-benzyl-4-methyl-1-propylsulfanylcarbazol-2-yl)acetate

C28H31NO2S — CID 54026226

IUPACpropan-2-yl 2-(9-benzyl-4-methyl-1-propylsulfanylcarbazol-2-yl)acetate
SMILESCCCSc1c(CC(=O)OC(C)C)cc(C)c2c3ccccc3n(Cc3ccccc3)c12
InChIInChI=1S/C28H31NO2S/c1-5-15-32-28-22(17-25(30)31-19(2)3)16-20(4)26-23-13-9-10-14-24(23)29(27(26)28)18-21-11-7-6-8-12-21/h6-14,16,19H,5,15,17-18H2,1-4H3
InChIKeyLCJFCIQGNCZXQY-UHFFFAOYSA-N
MW445.63 g/mol
LogP7.15
Rot. Bonds8

About propan-2-yl 2-(9-benzyl-4-methyl-1-propylsulfanylcarbazol-2-yl)acetate

propan-2-yl 2-(9-benzyl-4-methyl-1-propylsulfanylcarbazol-2-yl)acetate (PubChem CID 54026226) has the molecular formula C28H31NO2S and a molecular weight of 445.63 g/mol. Its IUPAC name is propan-2-yl 2-(9-benzyl-4-methyl-1-propylsulfanylcarbazol-2-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(9-benzyl-4-methyl-1-propylsulfanylcarbazol-2-yl)acetate
PubChem CID54026226
Molecular FormulaC28H31NO2S
Molecular Weight445.63 g/mol
Exact Mass445.21
IUPAC Namepropan-2-yl 2-(9-benzyl-4-methyl-1-propylsulfanylcarbazol-2-yl)acetate
SMILESCCCSc1c(CC(=O)OC(C)C)cc(C)c2c3ccccc3n(Cc3ccccc3)c12
InChIInChI=1S/C28H31NO2S/c1-5-15-32-28-22(17-25(30)31-19(2)3)16-20(4)26-23-13-9-10-14-24(23)29(27(26)28)18-21-11-7-6-8-12-21/h6-14,16,19H,5,15,17-18H2,1-4H3
InChIKeyLCJFCIQGNCZXQY-UHFFFAOYSA-N
XLogP7.15
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.63
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-benzyl-4-methyl-1-propoxycarbazol-2-yl) acetate
CID 67762157
2-(9-benzyl-6-methoxy-4-methyl-1-methylsulfanylcarbazol-2-yl)acetic acid
CID 54227252
(9-benzyl-4-methyl-1-methylsulfinylcarbazol-2-yl) 3-methylbutanoate
CID 54028422
(4,9-dimethyl-1-propylsulfanylcarbazol-2-yl) acetate
CID 67761430
2-acetyl-9-benzyl-4-methylpyrido[3,4-b]indol-1-one
CID 102516280
2-(9-benzyl-4-ethyl-6-methoxy-1-methylsulfanylcarbazol-2-yl)acetic acid
CID 67696118
9-[(3-chlorophenyl)methyl]-4-methyl-1-methylsulfanylcarbazole
CID 67761667
2-(9-benzyl-1-methylcarbazol-2-yl)acetamide
CID 71397775
oxophosphanium;propan-2-yl 2-phenylacetate
CID 159678340
ethyl 5-benzyl-4-oxopyrano[3,2-b]indole-2-carboxylate
CID 10020576

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(9-benzyl-4-methyl-1-propylsulfanylcarbazol-2-yl)acetate?
The IUPAC name of propan-2-yl 2-(9-benzyl-4-methyl-1-propylsulfanylcarbazol-2-yl)acetate (CID 54026226) is propan-2-yl 2-(9-benzyl-4-methyl-1-propylsulfanylcarbazol-2-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(9-benzyl-4-methyl-1-propylsulfanylcarbazol-2-yl)acetate?
The canonical SMILES for propan-2-yl 2-(9-benzyl-4-methyl-1-propylsulfanylcarbazol-2-yl)acetate is CCCSc1c(CC(=O)OC(C)C)cc(C)c2c3ccccc3n(Cc3ccccc3)c12.
What is the InChIKey of propan-2-yl 2-(9-benzyl-4-methyl-1-propylsulfanylcarbazol-2-yl)acetate?
The InChIKey is LCJFCIQGNCZXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO2S/c1-5-15-32-28-22(17-25(30)31-19(2)3)16-20(4)26-23-13-9-10-14-24(23)29(27(26)28)18-21-11-7-6-8-12-21/h6-14,16,19H,5,15,17-18H2,1-4H3.
What are the key properties of propan-2-yl 2-(9-benzyl-4-methyl-1-propylsulfanylcarbazol-2-yl)acetate?
propan-2-yl 2-(9-benzyl-4-methyl-1-propylsulfanylcarbazol-2-yl)acetate has a molecular weight of 445.63 g/mol, XLogP of 7.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(9-benzyl-4-methyl-1-propylsulfanylcarbazol-2-yl)acetate is sourced from PubChem (CID 54026226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).