ethyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indole-2-carboxylate

C28H30N2O4S — CID 69244729

IUPACethyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1-c1cccc(C)c1
InChIInChI=1S/C28H30N2O4S/c1-6-34-27(31)26-25(19-9-7-8-18(2)16-19)23-17-21(12-15-24(23)29-26)30-35(32,33)22-13-10-20(11-14-22)28(3,4)5/h7-17,29-30H,6H2,1-5H3
InChIKeyZHJGJVHBDSUQGD-UHFFFAOYSA-N
MW490.63 g/mol
LogP6.42
Rot. Bonds6

About ethyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indole-2-carboxylate

ethyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indole-2-carboxylate (PubChem CID 69244729) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is ethyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indole-2-carboxylate
PubChem CID69244729
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Nameethyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1-c1cccc(C)c1
InChIInChI=1S/C28H30N2O4S/c1-6-34-27(31)26-25(19-9-7-8-18(2)16-19)23-17-21(12-15-24(23)29-26)30-35(32,33)22-13-10-20(11-14-22)28(3,4)5/h7-17,29-30H,6H2,1-5H3
InChIKeyZHJGJVHBDSUQGD-UHFFFAOYSA-N
XLogP6.42
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indole-2-carboxylate (CID 69244729) is ethyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1-c1cccc(C)c1.
What is the InChIKey of ethyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indole-2-carboxylate?
The InChIKey is ZHJGJVHBDSUQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-6-34-27(31)26-25(19-9-7-8-18(2)16-19)23-17-21(12-15-24(23)29-26)30-35(32,33)22-13-10-20(11-14-22)28(3,4)5/h7-17,29-30H,6H2,1-5H3.
What are the key properties of ethyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indole-2-carboxylate?
ethyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indole-2-carboxylate has a molecular weight of 490.63 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 69244729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).