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

C26H24ClN5O4S — CID 54581295

IUPACethyl 3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2nc3c(s2)CN(C)CC3)c(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c1
InChIInChI=1S/C26H24ClN5O4S/c1-3-36-26(35)14-4-6-18(29-24(34)25-31-19-8-9-32(2)13-22(19)37-25)20(11-14)30-23(33)21-12-15-10-16(27)5-7-17(15)28-21/h4-7,10-12,28H,3,8-9,13H2,1-2H3,(H,29,34)(H,30,33)
InChIKeyGRMSECMBYSJHNU-UHFFFAOYSA-N
MW538.03 g/mol
LogP4.95
Rot. Bonds6

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

ethyl 3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate (PubChem CID 54581295) has the molecular formula C26H24ClN5O4S and a molecular weight of 538.03 g/mol. Its IUPAC name is ethyl 3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate
PubChem CID54581295
Molecular FormulaC26H24ClN5O4S
Molecular Weight538.03 g/mol
Exact Mass537.12
IUPAC Nameethyl 3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2nc3c(s2)CN(C)CC3)c(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c1
InChIInChI=1S/C26H24ClN5O4S/c1-3-36-26(35)14-4-6-18(29-24(34)25-31-19-8-9-32(2)13-22(19)37-25)20(11-14)30-23(33)21-12-15-10-16(27)5-7-17(15)28-21/h4-7,10-12,28H,3,8-9,13H2,1-2H3,(H,29,34)(H,30,33)
InChIKeyGRMSECMBYSJHNU-UHFFFAOYSA-N
XLogP4.95
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.03
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate?
The IUPAC name of ethyl 3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate (CID 54581295) is ethyl 3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2nc3c(s2)CN(C)CC3)c(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c1.
What is the InChIKey of ethyl 3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate?
The InChIKey is GRMSECMBYSJHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O4S/c1-3-36-26(35)14-4-6-18(29-24(34)25-31-19-8-9-32(2)13-22(19)37-25)20(11-14)30-23(33)21-12-15-10-16(27)5-7-17(15)28-21/h4-7,10-12,28H,3,8-9,13H2,1-2H3,(H,29,34)(H,30,33).
What are the key properties of ethyl 3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate?
ethyl 3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate has a molecular weight of 538.03 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 54581295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).