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]propanoic acid

C26H24ClN5O5S — CID 54580288

IUPAC2-[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]propanoic acid
SMILESCC(Oc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1)C(=O)O
InChIInChI=1S/C26H24ClN5O5S/c1-13(26(35)36)37-16-4-6-18(29-23(33)21-10-14-9-15(27)3-5-17(14)28-21)20(11-16)30-24(34)25-31-19-7-8-32(2)12-22(19)38-25/h3-6,9-11,13,28H,7-8,12H2,1-2H3,(H,29,33)(H,30,34)(H,35,36)
InChIKeyUNLGLTDNMFDEKW-UHFFFAOYSA-N
MW554.03 g/mol
LogP4.62
Rot. Bonds7

About 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]propanoic acid

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]propanoic acid (PubChem CID 54580288) has the molecular formula C26H24ClN5O5S and a molecular weight of 554.03 g/mol. Its IUPAC name is 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]propanoic acid.

Molecular Properties

Compound Name2-[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]propanoic acid
PubChem CID54580288
Molecular FormulaC26H24ClN5O5S
Molecular Weight554.03 g/mol
Exact Mass553.12
IUPAC Name2-[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]propanoic acid
SMILESCC(Oc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1)C(=O)O
InChIInChI=1S/C26H24ClN5O5S/c1-13(26(35)36)37-16-4-6-18(29-23(33)21-10-14-9-15(27)3-5-17(14)28-21)20(11-16)30-24(34)25-31-19-7-8-32(2)12-22(19)38-25/h3-6,9-11,13,28H,7-8,12H2,1-2H3,(H,29,33)(H,30,34)(H,35,36)
InChIKeyUNLGLTDNMFDEKW-UHFFFAOYSA-N
XLogP4.62
TPSA136.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.03
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]propanoic acid?
The IUPAC name of 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]propanoic acid (CID 54580288) is 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]propanoic acid.
What is the SMILES notation for 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]propanoic acid?
The canonical SMILES for 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]propanoic acid is CC(Oc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1)C(=O)O.
What is the InChIKey of 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]propanoic acid?
The InChIKey is UNLGLTDNMFDEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O5S/c1-13(26(35)36)37-16-4-6-18(29-23(33)21-10-14-9-15(27)3-5-17(14)28-21)20(11-16)30-24(34)25-31-19-7-8-32(2)12-22(19)38-25/h3-6,9-11,13,28H,7-8,12H2,1-2H3,(H,29,33)(H,30,34)(H,35,36).
What are the key properties of 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]propanoic acid?
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]propanoic acid has a molecular weight of 554.03 g/mol, XLogP of 4.62, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]propanoic acid is sourced from PubChem (CID 54580288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).