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]propanoate

C27H26ClN5O5S — CID 54587186

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]propanoate
SMILESCOC(=O)C(C)Oc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1
InChIInChI=1S/C27H26ClN5O5S/c1-14(27(36)37-3)38-17-5-7-19(30-24(34)22-11-15-10-16(28)4-6-18(15)29-22)21(12-17)31-25(35)26-32-20-8-9-33(2)13-23(20)39-26/h4-7,10-12,14,29H,8-9,13H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyVGFGFTYVCQIFID-UHFFFAOYSA-N
MW568.06 g/mol
LogP4.71
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]propanoate

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]propanoate (PubChem CID 54587186) has the molecular formula C27H26ClN5O5S and a molecular weight of 568.06 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]propanoate.

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]propanoate
PubChem CID54587186
Molecular FormulaC27H26ClN5O5S
Molecular Weight568.06 g/mol
Exact Mass567.13
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]propanoate
SMILESCOC(=O)C(C)Oc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1
InChIInChI=1S/C27H26ClN5O5S/c1-14(27(36)37-3)38-17-5-7-19(30-24(34)22-11-15-10-16(28)4-6-18(15)29-22)21(12-17)31-25(35)26-32-20-8-9-33(2)13-23(20)39-26/h4-7,10-12,14,29H,8-9,13H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyVGFGFTYVCQIFID-UHFFFAOYSA-N
XLogP4.71
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.06
LogP ≤ 54.71
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]propanoate 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]propanoate?
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]propanoate (CID 54587186) 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]propanoate.
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]propanoate?
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]propanoate is COC(=O)C(C)Oc1ccc(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]propanoate?
The InChIKey is VGFGFTYVCQIFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O5S/c1-14(27(36)37-3)38-17-5-7-19(30-24(34)22-11-15-10-16(28)4-6-18(15)29-22)21(12-17)31-25(35)26-32-20-8-9-33(2)13-23(20)39-26/h4-7,10-12,14,29H,8-9,13H2,1-3H3,(H,30,34)(H,31,35).
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]propanoate?
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]propanoate has a molecular weight of 568.06 g/mol, XLogP of 4.71, 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]propanoate is sourced from PubChem (CID 54587186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).