ethyl 3-benzylsulfonyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate

C25H21Cl2NO4S — CID 22603402

IUPACethyl 3-benzylsulfonyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)Cc2ccccc2)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H21Cl2NO4S/c1-2-32-25(29)23-24(33(30,31)16-17-8-4-3-5-9-17)19-10-6-7-11-22(19)28(23)15-18-12-13-20(26)21(27)14-18/h3-14H,2,15-16H2,1H3
InChIKeyRDLBLRHUJSMDKB-UHFFFAOYSA-N
MW502.42 g/mol
LogP6.15
Rot. Bonds7

About ethyl 3-benzylsulfonyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate

ethyl 3-benzylsulfonyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate (PubChem CID 22603402) has the molecular formula C25H21Cl2NO4S and a molecular weight of 502.42 g/mol. Its IUPAC name is ethyl 3-benzylsulfonyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzylsulfonyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
PubChem CID22603402
Molecular FormulaC25H21Cl2NO4S
Molecular Weight502.42 g/mol
Exact Mass501.06
IUPAC Nameethyl 3-benzylsulfonyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)Cc2ccccc2)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H21Cl2NO4S/c1-2-32-25(29)23-24(33(30,31)16-17-8-4-3-5-9-17)19-10-6-7-11-22(19)28(23)15-18-12-13-20(26)21(27)14-18/h3-14H,2,15-16H2,1H3
InChIKeyRDLBLRHUJSMDKB-UHFFFAOYSA-N
XLogP6.15
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.42
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzylsulfonyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate?
The IUPAC name of ethyl 3-benzylsulfonyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate (CID 22603402) is ethyl 3-benzylsulfonyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 3-benzylsulfonyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate?
The canonical SMILES for ethyl 3-benzylsulfonyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate is CCOC(=O)c1c(S(=O)(=O)Cc2ccccc2)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 3-benzylsulfonyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate?
The InChIKey is RDLBLRHUJSMDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2NO4S/c1-2-32-25(29)23-24(33(30,31)16-17-8-4-3-5-9-17)19-10-6-7-11-22(19)28(23)15-18-12-13-20(26)21(27)14-18/h3-14H,2,15-16H2,1H3.
What are the key properties of ethyl 3-benzylsulfonyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate?
ethyl 3-benzylsulfonyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate has a molecular weight of 502.42 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzylsulfonyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate is sourced from PubChem (CID 22603402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).