(9-benzyl-4-methyl-1-methylsulfinylcarbazol-2-yl) 3-methylbutanoate

C26H27NO3S — CID 54028422

IUPAC(9-benzyl-4-methyl-1-methylsulfinylcarbazol-2-yl) 3-methylbutanoate
SMILESCc1cc(OC(=O)CC(C)C)c(S(C)=O)c2c1c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C26H27NO3S/c1-17(2)14-23(28)30-22-15-18(3)24-20-12-8-9-13-21(20)27(25(24)26(22)31(4)29)16-19-10-6-5-7-11-19/h5-13,15,17H,14,16H2,1-4H3
InChIKeyLDVZGSVXCFIJQA-UHFFFAOYSA-N
MW433.57 g/mol
LogP5.84
Rot. Bonds6

About (9-benzyl-4-methyl-1-methylsulfinylcarbazol-2-yl) 3-methylbutanoate

(9-benzyl-4-methyl-1-methylsulfinylcarbazol-2-yl) 3-methylbutanoate (PubChem CID 54028422) has the molecular formula C26H27NO3S and a molecular weight of 433.57 g/mol. Its IUPAC name is (9-benzyl-4-methyl-1-methylsulfinylcarbazol-2-yl) 3-methylbutanoate.

Molecular Properties

Compound Name(9-benzyl-4-methyl-1-methylsulfinylcarbazol-2-yl) 3-methylbutanoate
PubChem CID54028422
Molecular FormulaC26H27NO3S
Molecular Weight433.57 g/mol
Exact Mass433.17
IUPAC Name(9-benzyl-4-methyl-1-methylsulfinylcarbazol-2-yl) 3-methylbutanoate
SMILESCc1cc(OC(=O)CC(C)C)c(S(C)=O)c2c1c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C26H27NO3S/c1-17(2)14-23(28)30-22-15-18(3)24-20-12-8-9-13-21(20)27(25(24)26(22)31(4)29)16-19-10-6-5-7-11-19/h5-13,15,17H,14,16H2,1-4H3
InChIKeyLDVZGSVXCFIJQA-UHFFFAOYSA-N
XLogP5.84
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(9-benzyl-4-methyl-1-propan-2-ylsulfanylcarbazol-2-yl) acetate
CID 67761724
(9-benzyl-4-methyl-1-propoxycarbazol-2-yl) acetate
CID 67762157
propan-2-yl 2-(9-benzyl-4-methyl-1-propylsulfanylcarbazol-2-yl)acetate
CID 54026226
2-acetyl-9-benzyl-4-methylpyrido[3,4-b]indol-1-one
CID 102516280
9-[(3-chlorophenyl)methyl]-4-methyl-1-methylsulfanylcarbazole
CID 67761667
5-benzyl-10-methylphenanthridin-6-one
CID 71505961
2-(9-benzyl-6-methoxy-4-methyl-1-methylsulfanylcarbazol-2-yl)acetic acid
CID 54227252
1-(5-benzylindolo[3,2-b]indol-10-yl)ethanone
CID 563323
ethyl 5-benzyl-4-oxopyrano[3,2-b]indole-2-carboxylate
CID 10020576
7-benzyl-5-methoxyindolo[2,3-c]quinolin-6-one
CID 122401287
2-(9-benzyl-1-methylcarbazol-2-yl)acetamide
CID 71397775
methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-4-methylpentanoate
CID 59170301

Frequently Asked Questions

What is the IUPAC name of (9-benzyl-4-methyl-1-methylsulfinylcarbazol-2-yl) 3-methylbutanoate?
The IUPAC name of (9-benzyl-4-methyl-1-methylsulfinylcarbazol-2-yl) 3-methylbutanoate (CID 54028422) is (9-benzyl-4-methyl-1-methylsulfinylcarbazol-2-yl) 3-methylbutanoate.
What is the SMILES notation for (9-benzyl-4-methyl-1-methylsulfinylcarbazol-2-yl) 3-methylbutanoate?
The canonical SMILES for (9-benzyl-4-methyl-1-methylsulfinylcarbazol-2-yl) 3-methylbutanoate is Cc1cc(OC(=O)CC(C)C)c(S(C)=O)c2c1c1ccccc1n2Cc1ccccc1.
What is the InChIKey of (9-benzyl-4-methyl-1-methylsulfinylcarbazol-2-yl) 3-methylbutanoate?
The InChIKey is LDVZGSVXCFIJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3S/c1-17(2)14-23(28)30-22-15-18(3)24-20-12-8-9-13-21(20)27(25(24)26(22)31(4)29)16-19-10-6-5-7-11-19/h5-13,15,17H,14,16H2,1-4H3.
What are the key properties of (9-benzyl-4-methyl-1-methylsulfinylcarbazol-2-yl) 3-methylbutanoate?
(9-benzyl-4-methyl-1-methylsulfinylcarbazol-2-yl) 3-methylbutanoate has a molecular weight of 433.57 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-4-methyl-1-methylsulfinylcarbazol-2-yl) 3-methylbutanoate is sourced from PubChem (CID 54028422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).