methyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]acetate

C26H24ClN5O5S — CID 54585218

IUPACmethyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1
InChIInChI=1S/C26H24ClN5O5S/c1-32-8-7-19-22(12-32)38-26(31-19)25(35)30-20-11-16(37-13-23(33)36-2)4-6-18(20)29-24(34)21-10-14-9-15(27)3-5-17(14)28-21/h3-6,9-11,28H,7-8,12-13H2,1-2H3,(H,29,34)(H,30,35)
InChIKeyXQJJODKQYCVHTE-UHFFFAOYSA-N
MW554.03 g/mol
LogP4.32
Rot. Bonds7

About methyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]acetate

methyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]acetate (PubChem CID 54585218) has the molecular formula C26H24ClN5O5S and a molecular weight of 554.03 g/mol. Its IUPAC name is methyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]acetate
PubChem CID54585218
Molecular FormulaC26H24ClN5O5S
Molecular Weight554.03 g/mol
Exact Mass553.12
IUPAC Namemethyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1
InChIInChI=1S/C26H24ClN5O5S/c1-32-8-7-19-22(12-32)38-26(31-19)25(35)30-20-11-16(37-13-23(33)36-2)4-6-18(20)29-24(34)21-10-14-9-15(27)3-5-17(14)28-21/h3-6,9-11,28H,7-8,12-13H2,1-2H3,(H,29,34)(H,30,35)
InChIKeyXQJJODKQYCVHTE-UHFFFAOYSA-N
XLogP4.32
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.03
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]acetate (CID 54585218) is methyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]acetate is COC(=O)COc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1.
What is the InChIKey of methyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]acetate?
The InChIKey is XQJJODKQYCVHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O5S/c1-32-8-7-19-22(12-32)38-26(31-19)25(35)30-20-11-16(37-13-23(33)36-2)4-6-18(20)29-24(34)21-10-14-9-15(27)3-5-17(14)28-21/h3-6,9-11,28H,7-8,12-13H2,1-2H3,(H,29,34)(H,30,35).
What are the key properties of methyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]acetate?
methyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]acetate has a molecular weight of 554.03 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]acetate is sourced from PubChem (CID 54585218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).