ethyl 4-[(5-chloro-1H-indol-2-yl)methoxy]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate

C26H25ClN4O4S — CID 139995162

IUPACethyl 4-[(5-chloro-1H-indol-2-yl)methoxy]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(OCc2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1
InChIInChI=1S/C26H25ClN4O4S/c1-3-34-26(33)15-4-7-22(35-14-18-11-16-10-17(27)5-6-19(16)28-18)21(12-15)29-24(32)25-30-20-8-9-31(2)13-23(20)36-25/h4-7,10-12,28H,3,8-9,13-14H2,1-2H3,(H,29,32)
InChIKeyXINNXNQXOLQODC-UHFFFAOYSA-N
MW525.03 g/mol
LogP5.27
Rot. Bonds7

About ethyl 4-[(5-chloro-1H-indol-2-yl)methoxy]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate

ethyl 4-[(5-chloro-1H-indol-2-yl)methoxy]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate (PubChem CID 139995162) has the molecular formula C26H25ClN4O4S and a molecular weight of 525.03 g/mol. Its IUPAC name is ethyl 4-[(5-chloro-1H-indol-2-yl)methoxy]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-chloro-1H-indol-2-yl)methoxy]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate
PubChem CID139995162
Molecular FormulaC26H25ClN4O4S
Molecular Weight525.03 g/mol
Exact Mass524.13
IUPAC Nameethyl 4-[(5-chloro-1H-indol-2-yl)methoxy]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(OCc2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1
InChIInChI=1S/C26H25ClN4O4S/c1-3-34-26(33)15-4-7-22(35-14-18-11-16-10-17(27)5-6-19(16)28-18)21(12-15)29-24(32)25-30-20-8-9-31(2)13-23(20)36-25/h4-7,10-12,28H,3,8-9,13-14H2,1-2H3,(H,29,32)
InChIKeyXINNXNQXOLQODC-UHFFFAOYSA-N
XLogP5.27
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.03
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(5-chloro-1H-indol-2-yl)methoxy]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate with MolForge

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Related Compounds

methyl 2-(4-(5-chloro-1H-indole-2-carboxamido)-3-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)phenoxy)-2-methylpropanoate
CID 10076965
2-(4-(5-chloro-1H-indole-2-carboxamido)-3-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)phenoxy)propanoic acid
CID 54580288
3-(4-(5-chloro-1H-indole-2-carboxamido)-3-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)phenoxy)-2,2-dimethylpropanoic acid
CID 54582336
methyl 2-(3-(5-chloro-1H-indole-2-carboxamido)-4-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)phenoxy)acetate
CID 54584248
2-(4-(5-chloro-1H-indole-2-carboxamido)-3-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)phenoxy)acetic acid
CID 54584250
methyl 3-(4-(5-chloro-1H-indole-2-carboxamido)-3-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)phenoxy)-2,2-dimethylpropanoate
CID 54584279
methyl 1-((4-(5-chloro-1H-indole-2-carboxamido)-3-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)phenoxy)methyl)cyclopropanecarboxylate
CID 54584280
methyl 2-(4-(5-chloro-1H-indole-2-carboxamido)-3-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)phenoxy)acetate
CID 54585218
1-((4-(5-chloro-1H-indole-2-carboxamido)-3-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)phenoxy)methyl)cyclopropanecarboxylic acid
CID 54585238
methyl 2-(4-(5-chloro-1H-indole-2-carboxamido)-3-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)phenoxy)propanoate
CID 54587186
ethyl 4-(5-chloro-1H-indole-2-carboxamido)-3-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)benzoate
CID 54587362
ethyl 3-(5-chloro-1H-indole-2-carboxamido)-4-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)benzoate
CID 54581295

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-chloro-1H-indol-2-yl)methoxy]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(5-chloro-1H-indol-2-yl)methoxy]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate (CID 139995162) is ethyl 4-[(5-chloro-1H-indol-2-yl)methoxy]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(5-chloro-1H-indol-2-yl)methoxy]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(5-chloro-1H-indol-2-yl)methoxy]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate is CCOC(=O)c1ccc(OCc2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1.
What is the InChIKey of ethyl 4-[(5-chloro-1H-indol-2-yl)methoxy]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate?
The InChIKey is XINNXNQXOLQODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4S/c1-3-34-26(33)15-4-7-22(35-14-18-11-16-10-17(27)5-6-19(16)28-18)21(12-15)29-24(32)25-30-20-8-9-31(2)13-23(20)36-25/h4-7,10-12,28H,3,8-9,13-14H2,1-2H3,(H,29,32).
What are the key properties of ethyl 4-[(5-chloro-1H-indol-2-yl)methoxy]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate?
ethyl 4-[(5-chloro-1H-indol-2-yl)methoxy]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate has a molecular weight of 525.03 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-chloro-1H-indol-2-yl)methoxy]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 139995162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).