methyl 3-[[1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carbonyl]sulfamoyl]benzoate

C28H22ClN5O6S — CID 57390675

IUPACmethyl 3-[[1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carbonyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)c1
InChIInChI=1S/C28H22ClN5O6S/c1-40-28(37)17-4-2-5-19(13-17)41(38,39)33-27(36)25-24(20-6-3-10-32-26(20)35)21-14-18(29)7-8-22(21)34(25)15-16-9-11-31-23(30)12-16/h2-14H,15H2,1H3,(H2,30,31)(H,32,35)(H,33,36)
InChIKeyALWJQCIIEVWGCM-UHFFFAOYSA-N
MW592.03 g/mol
LogP3.58
Rot. Bonds7

About methyl 3-[[1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carbonyl]sulfamoyl]benzoate

methyl 3-[[1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carbonyl]sulfamoyl]benzoate (PubChem CID 57390675) has the molecular formula C28H22ClN5O6S and a molecular weight of 592.03 g/mol. Its IUPAC name is methyl 3-[[1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carbonyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carbonyl]sulfamoyl]benzoate
PubChem CID57390675
Molecular FormulaC28H22ClN5O6S
Molecular Weight592.03 g/mol
Exact Mass591.10
IUPAC Namemethyl 3-[[1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carbonyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)c1
InChIInChI=1S/C28H22ClN5O6S/c1-40-28(37)17-4-2-5-19(13-17)41(38,39)33-27(36)25-24(20-6-3-10-32-26(20)35)21-14-18(29)7-8-22(21)34(25)15-16-9-11-31-23(30)12-16/h2-14H,15H2,1H3,(H2,30,31)(H,32,35)(H,33,36)
InChIKeyALWJQCIIEVWGCM-UHFFFAOYSA-N
XLogP3.58
TPSA166.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.03
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carbonyl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-[[1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carbonyl]sulfamoyl]benzoate (CID 57390675) is methyl 3-[[1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carbonyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[[1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carbonyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[[1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carbonyl]sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)c1.
What is the InChIKey of methyl 3-[[1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carbonyl]sulfamoyl]benzoate?
The InChIKey is ALWJQCIIEVWGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O6S/c1-40-28(37)17-4-2-5-19(13-17)41(38,39)33-27(36)25-24(20-6-3-10-32-26(20)35)21-14-18(29)7-8-22(21)34(25)15-16-9-11-31-23(30)12-16/h2-14H,15H2,1H3,(H2,30,31)(H,32,35)(H,33,36).
What are the key properties of methyl 3-[[1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carbonyl]sulfamoyl]benzoate?
methyl 3-[[1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carbonyl]sulfamoyl]benzoate has a molecular weight of 592.03 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carbonyl]sulfamoyl]benzoate is sourced from PubChem (CID 57390675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).