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

C30H34N2O3S — CID 54568292

IUPACpropan-2-yl 2-[9-[(4-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl]acetate
SMILESCCCc1cc(CC(=O)OC(C)C)c(SC)c2c1c1ccccc1n2Cc1ccc(NC(C)=O)cc1
InChIInChI=1S/C30H34N2O3S/c1-6-9-22-16-23(17-27(34)35-19(2)3)30(36-5)29-28(22)25-10-7-8-11-26(25)32(29)18-21-12-14-24(15-13-21)31-20(4)33/h7-8,10-16,19H,6,9,17-18H2,1-5H3,(H,31,33)
InChIKeyZVKGUAVCAWVTMW-UHFFFAOYSA-N
MW502.68 g/mol
LogP6.97
Rot. Bonds9

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

propan-2-yl 2-[9-[(4-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl]acetate (PubChem CID 54568292) has the molecular formula C30H34N2O3S and a molecular weight of 502.68 g/mol. Its IUPAC name is propan-2-yl 2-[9-[(4-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[9-[(4-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl]acetate
PubChem CID54568292
Molecular FormulaC30H34N2O3S
Molecular Weight502.68 g/mol
Exact Mass502.23
IUPAC Namepropan-2-yl 2-[9-[(4-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl]acetate
SMILESCCCc1cc(CC(=O)OC(C)C)c(SC)c2c1c1ccccc1n2Cc1ccc(NC(C)=O)cc1
InChIInChI=1S/C30H34N2O3S/c1-6-9-22-16-23(17-27(34)35-19(2)3)30(36-5)29-28(22)25-10-7-8-11-26(25)32(29)18-21-12-14-24(15-13-21)31-20(4)33/h7-8,10-16,19H,6,9,17-18H2,1-5H3,(H,31,33)
InChIKeyZVKGUAVCAWVTMW-UHFFFAOYSA-N
XLogP6.97
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[9-[(3-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl] acetate
CID 67571950
propan-2-yl 2-(9-benzyl-4-methyl-1-propylsulfanylcarbazol-2-yl)acetate
CID 54026226
2-(9-benzyl-4-ethyl-6-methoxy-1-methylsulfanylcarbazol-2-yl)acetic acid
CID 67696118
2-[9-[2-(4-acetamidophenyl)ethylsulfanyl]-4-propylcarbazol-2-yl]acetic acid
CID 67695952
(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
2-(9-benzyl-6-methoxy-4-methyl-1-methylsulfanylcarbazol-2-yl)acetic acid
CID 54227252
N-[(4-acetamidophenyl)methyl]-2-(9-oxoacridin-10-yl)acetamide
CID 18154273
N-[(4-acetamidophenyl)methyl]-2-propan-2-yloxyacetamide
CID 47412659
[(1S)-1-(4-fluorophenyl)ethyl] 2-(4-acetamidophenyl)acetate
CID 32915458
propan-2-yl 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 1470410

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[9-[(4-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl]acetate?
The IUPAC name of propan-2-yl 2-[9-[(4-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl]acetate (CID 54568292) is propan-2-yl 2-[9-[(4-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[9-[(4-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl]acetate?
The canonical SMILES for propan-2-yl 2-[9-[(4-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl]acetate is CCCc1cc(CC(=O)OC(C)C)c(SC)c2c1c1ccccc1n2Cc1ccc(NC(C)=O)cc1.
What is the InChIKey of propan-2-yl 2-[9-[(4-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl]acetate?
The InChIKey is ZVKGUAVCAWVTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O3S/c1-6-9-22-16-23(17-27(34)35-19(2)3)30(36-5)29-28(22)25-10-7-8-11-26(25)32(29)18-21-12-14-24(15-13-21)31-20(4)33/h7-8,10-16,19H,6,9,17-18H2,1-5H3,(H,31,33).
What are the key properties of propan-2-yl 2-[9-[(4-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl]acetate?
propan-2-yl 2-[9-[(4-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl]acetate has a molecular weight of 502.68 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[9-[(4-acetamidophenyl)methyl]-1-methylsulfanyl-4-propylcarbazol-2-yl]acetate is sourced from PubChem (CID 54568292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).