methyl 4-[3-chloro-5-[(1-methylindol-5-yl)amino]-6-oxo-1-phenylpyrazin-2-yl]benzoate

C27H21ClN4O3 — CID 11841529

IUPACmethyl 4-[3-chloro-5-[(1-methylindol-5-yl)amino]-6-oxo-1-phenylpyrazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(Cl)nc(Nc3ccc4c(ccn4C)c3)c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C27H21ClN4O3/c1-31-15-14-19-16-20(12-13-22(19)31)29-25-26(33)32(21-6-4-3-5-7-21)23(24(28)30-25)17-8-10-18(11-9-17)27(34)35-2/h3-16H,1-2H3,(H,29,30)
InChIKeyKEXZNOZOYXAWPQ-UHFFFAOYSA-N
MW484.94 g/mol
LogP5.57
Rot. Bonds5

About methyl 4-[3-chloro-5-[(1-methylindol-5-yl)amino]-6-oxo-1-phenylpyrazin-2-yl]benzoate

methyl 4-[3-chloro-5-[(1-methylindol-5-yl)amino]-6-oxo-1-phenylpyrazin-2-yl]benzoate (PubChem CID 11841529) has the molecular formula C27H21ClN4O3 and a molecular weight of 484.94 g/mol. Its IUPAC name is methyl 4-[3-chloro-5-[(1-methylindol-5-yl)amino]-6-oxo-1-phenylpyrazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-chloro-5-[(1-methylindol-5-yl)amino]-6-oxo-1-phenylpyrazin-2-yl]benzoate
PubChem CID11841529
Molecular FormulaC27H21ClN4O3
Molecular Weight484.94 g/mol
Exact Mass484.13
IUPAC Namemethyl 4-[3-chloro-5-[(1-methylindol-5-yl)amino]-6-oxo-1-phenylpyrazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(Cl)nc(Nc3ccc4c(ccn4C)c3)c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C27H21ClN4O3/c1-31-15-14-19-16-20(12-13-22(19)31)29-25-26(33)32(21-6-4-3-5-7-21)23(24(28)30-25)17-8-10-18(11-9-17)27(34)35-2/h3-16H,1-2H3,(H,29,30)
InChIKeyKEXZNOZOYXAWPQ-UHFFFAOYSA-N
XLogP5.57
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.94
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-(3,5-dichloro-6-oxo-1-phenylpyrazin-2-yl)benzoate
CID 45269852
methyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate
CID 1183964
methyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 1187533
1-(1-methylindol-5-yl)-3-phenylurea;hydrochloride
CID 45259292
methyl 3-[(1-phenylbenzimidazol-2-yl)amino]benzoate
CID 141343666
methyl 4-[[2-hydroxy-2-(1-methylindol-5-yl)ethyl]carbamoyl]benzoate
CID 91817661
methyl 9-phenylcarbazole-3-carboxylate
CID 164892004
5-(1-methylindol-5-yl)-1-phenylpyridin-2-one
CID 58016427
4-methoxy-3-(1-methylindol-5-yl)benzoic acid
CID 82039901
1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(1-methylindol-5-yl)urea
CID 139889780
methyl 2-benzyl-4-phenylpyrrolo[3,4-b]indole-7-carboxylate
CID 157037213
ethyl 4-(4-methoxycarbonylanilino)quinazoline-2-carboxylate
CID 1192536

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-5-[(1-methylindol-5-yl)amino]-6-oxo-1-phenylpyrazin-2-yl]benzoate?
The IUPAC name of methyl 4-[3-chloro-5-[(1-methylindol-5-yl)amino]-6-oxo-1-phenylpyrazin-2-yl]benzoate (CID 11841529) is methyl 4-[3-chloro-5-[(1-methylindol-5-yl)amino]-6-oxo-1-phenylpyrazin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-chloro-5-[(1-methylindol-5-yl)amino]-6-oxo-1-phenylpyrazin-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-chloro-5-[(1-methylindol-5-yl)amino]-6-oxo-1-phenylpyrazin-2-yl]benzoate is COC(=O)c1ccc(-c2c(Cl)nc(Nc3ccc4c(ccn4C)c3)c(=O)n2-c2ccccc2)cc1.
What is the InChIKey of methyl 4-[3-chloro-5-[(1-methylindol-5-yl)amino]-6-oxo-1-phenylpyrazin-2-yl]benzoate?
The InChIKey is KEXZNOZOYXAWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O3/c1-31-15-14-19-16-20(12-13-22(19)31)29-25-26(33)32(21-6-4-3-5-7-21)23(24(28)30-25)17-8-10-18(11-9-17)27(34)35-2/h3-16H,1-2H3,(H,29,30).
What are the key properties of methyl 4-[3-chloro-5-[(1-methylindol-5-yl)amino]-6-oxo-1-phenylpyrazin-2-yl]benzoate?
methyl 4-[3-chloro-5-[(1-methylindol-5-yl)amino]-6-oxo-1-phenylpyrazin-2-yl]benzoate has a molecular weight of 484.94 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-chloro-5-[(1-methylindol-5-yl)amino]-6-oxo-1-phenylpyrazin-2-yl]benzoate is sourced from PubChem (CID 11841529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).