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]acetic acid

C25H22ClN5O5S — CID 54584250

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]acetic acid
SMILESCN1CCc2nc(C(=O)Nc3cc(OCC(=O)O)ccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIInChI=1S/C25H22ClN5O5S/c1-31-7-6-18-21(11-31)37-25(30-18)24(35)29-19-10-15(36-12-22(32)33)3-5-17(19)28-23(34)20-9-13-8-14(26)2-4-16(13)27-20/h2-5,8-10,27H,6-7,11-12H2,1H3,(H,28,34)(H,29,35)(H,32,33)
InChIKeyOBNVLLFTELTAFO-UHFFFAOYSA-N
MW540.00 g/mol
LogP4.23
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]acetic 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]acetic acid (PubChem CID 54584250) has the molecular formula C25H22ClN5O5S and a molecular weight of 540.00 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]acetic 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]acetic acid
PubChem CID54584250
Molecular FormulaC25H22ClN5O5S
Molecular Weight540.00 g/mol
Exact Mass539.10
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]acetic acid
SMILESCN1CCc2nc(C(=O)Nc3cc(OCC(=O)O)ccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIInChI=1S/C25H22ClN5O5S/c1-31-7-6-18-21(11-31)37-25(30-18)24(35)29-19-10-15(36-12-22(32)33)3-5-17(19)28-23(34)20-9-13-8-14(26)2-4-16(13)27-20/h2-5,8-10,27H,6-7,11-12H2,1H3,(H,28,34)(H,29,35)(H,32,33)
InChIKeyOBNVLLFTELTAFO-UHFFFAOYSA-N
XLogP4.23
TPSA136.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.00
LogP ≤ 54.23
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]acetic 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]acetic 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]acetic acid (CID 54584250) 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]acetic 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]acetic 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]acetic acid is CN1CCc2nc(C(=O)Nc3cc(OCC(=O)O)ccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1.
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]acetic acid?
The InChIKey is OBNVLLFTELTAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O5S/c1-31-7-6-18-21(11-31)37-25(30-18)24(35)29-19-10-15(36-12-22(32)33)3-5-17(19)28-23(34)20-9-13-8-14(26)2-4-16(13)27-20/h2-5,8-10,27H,6-7,11-12H2,1H3,(H,28,34)(H,29,35)(H,32,33).
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]acetic 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]acetic acid has a molecular weight of 540.00 g/mol, XLogP of 4.23, 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]acetic acid is sourced from PubChem (CID 54584250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).