ethyl 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfinyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate

C24H26ClNO3S — CID 23043063

IUPACethyl 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfinyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate
SMILESCCOC(=O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1ccc(S(C)=O)cc21
InChIInChI=1S/C24H26ClNO3S/c1-3-29-23(27)13-17-5-4-6-20-21-14-19(30(2)28)11-12-22(21)26(24(17)20)15-16-7-9-18(25)10-8-16/h7-12,14,17H,3-6,13,15H2,1-2H3
InChIKeyLTXMIONGDNXHCN-UHFFFAOYSA-N
MW444.00 g/mol
LogP5.45
Rot. Bonds6

About ethyl 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfinyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate

ethyl 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfinyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate (PubChem CID 23043063) has the molecular formula C24H26ClNO3S and a molecular weight of 444.00 g/mol. Its IUPAC name is ethyl 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfinyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfinyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate
PubChem CID23043063
Molecular FormulaC24H26ClNO3S
Molecular Weight444.00 g/mol
Exact Mass443.13
IUPAC Nameethyl 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfinyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate
SMILESCCOC(=O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1ccc(S(C)=O)cc21
InChIInChI=1S/C24H26ClNO3S/c1-3-29-23(27)13-17-5-4-6-20-21-14-19(30(2)28)11-12-22(21)26(24(17)20)15-16-7-9-18(25)10-8-16/h7-12,14,17H,3-6,13,15H2,1-2H3
InChIKeyLTXMIONGDNXHCN-UHFFFAOYSA-N
XLogP5.45
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.00
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfinyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate?
The IUPAC name of ethyl 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfinyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate (CID 23043063) is ethyl 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfinyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfinyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfinyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate is CCOC(=O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1ccc(S(C)=O)cc21.
What is the InChIKey of ethyl 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfinyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate?
The InChIKey is LTXMIONGDNXHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO3S/c1-3-29-23(27)13-17-5-4-6-20-21-14-19(30(2)28)11-12-22(21)26(24(17)20)15-16-7-9-18(25)10-8-16/h7-12,14,17H,3-6,13,15H2,1-2H3.
What are the key properties of ethyl 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfinyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate?
ethyl 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfinyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate has a molecular weight of 444.00 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfinyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate is sourced from PubChem (CID 23043063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).