ethyl 2-[[2-[(4-cyanoanilino)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetate

C30H27N5O4S — CID 23296519

IUPACethyl 2-[[2-[(4-cyanoanilino)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetate
SMILESCCOC(=O)CN(c1ccc2c(c1)cc(CNc1ccc(C#N)cc1)n2C)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C30H27N5O4S/c1-3-39-29(36)20-35(40(37,38)28-8-4-6-22-7-5-15-32-30(22)28)25-13-14-27-23(16-25)17-26(34(27)2)19-33-24-11-9-21(18-31)10-12-24/h4-17,33H,3,19-20H2,1-2H3
InChIKeyQQNMJQZZLUHHCQ-UHFFFAOYSA-N
MW553.64 g/mol
LogP4.97
Rot. Bonds9

About ethyl 2-[[2-[(4-cyanoanilino)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetate

ethyl 2-[[2-[(4-cyanoanilino)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetate (PubChem CID 23296519) has the molecular formula C30H27N5O4S and a molecular weight of 553.64 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-cyanoanilino)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-cyanoanilino)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetate
PubChem CID23296519
Molecular FormulaC30H27N5O4S
Molecular Weight553.64 g/mol
Exact Mass553.18
IUPAC Nameethyl 2-[[2-[(4-cyanoanilino)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetate
SMILESCCOC(=O)CN(c1ccc2c(c1)cc(CNc1ccc(C#N)cc1)n2C)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C30H27N5O4S/c1-3-39-29(36)20-35(40(37,38)28-8-4-6-22-7-5-15-32-30(22)28)25-13-14-27-23(16-25)17-26(34(27)2)19-33-24-11-9-21(18-31)10-12-24/h4-17,33H,3,19-20H2,1-2H3
InChIKeyQQNMJQZZLUHHCQ-UHFFFAOYSA-N
XLogP4.97
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-cyanoanilino)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetate?
The IUPAC name of ethyl 2-[[2-[(4-cyanoanilino)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetate (CID 23296519) is ethyl 2-[[2-[(4-cyanoanilino)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(4-cyanoanilino)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetate?
The canonical SMILES for ethyl 2-[[2-[(4-cyanoanilino)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetate is CCOC(=O)CN(c1ccc2c(c1)cc(CNc1ccc(C#N)cc1)n2C)S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of ethyl 2-[[2-[(4-cyanoanilino)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetate?
The InChIKey is QQNMJQZZLUHHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O4S/c1-3-39-29(36)20-35(40(37,38)28-8-4-6-22-7-5-15-32-30(22)28)25-13-14-27-23(16-25)17-26(34(27)2)19-33-24-11-9-21(18-31)10-12-24/h4-17,33H,3,19-20H2,1-2H3.
What are the key properties of ethyl 2-[[2-[(4-cyanoanilino)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetate?
ethyl 2-[[2-[(4-cyanoanilino)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetate has a molecular weight of 553.64 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-cyanoanilino)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetate is sourced from PubChem (CID 23296519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).