tert-butyl 3-[(Z)-[(5Z)-5-benzylidene-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methyl-3-oxopyrazin-2-ylidene]methyl]indole-1-carboxylate

C37H34N4O6 — CID 67577299

IUPACtert-butyl 3-[(Z)-[(5Z)-5-benzylidene-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methyl-3-oxopyrazin-2-ylidene]methyl]indole-1-carboxylate
SMILESCn1c(=O)/c(=C/c2cn(C(=O)OC(C)(C)C)c3ccccc23)nc(OCCCN2C(=O)c3ccccc3C2=O)/c1=C/c1ccccc1
InChIInChI=1S/C37H34N4O6/c1-37(2,3)47-36(45)41-23-25(26-15-10-11-18-30(26)41)22-29-35(44)39(4)31(21-24-13-6-5-7-14-24)32(38-29)46-20-12-19-40-33(42)27-16-8-9-17-28(27)34(40)43/h5-11,13-18,21-23H,12,19-20H2,1-4H3/b29-22-,31-21-
InChIKeyUHSKEIHCDKMXOU-JQMJHSMFSA-N
MW630.70 g/mol
LogP4.24
Rot. Bonds7

About tert-butyl 3-[(Z)-[(5Z)-5-benzylidene-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methyl-3-oxopyrazin-2-ylidene]methyl]indole-1-carboxylate

tert-butyl 3-[(Z)-[(5Z)-5-benzylidene-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methyl-3-oxopyrazin-2-ylidene]methyl]indole-1-carboxylate (PubChem CID 67577299) has the molecular formula C37H34N4O6 and a molecular weight of 630.70 g/mol. Its IUPAC name is tert-butyl 3-[(Z)-[(5Z)-5-benzylidene-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methyl-3-oxopyrazin-2-ylidene]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(Z)-[(5Z)-5-benzylidene-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methyl-3-oxopyrazin-2-ylidene]methyl]indole-1-carboxylate
PubChem CID67577299
Molecular FormulaC37H34N4O6
Molecular Weight630.70 g/mol
Exact Mass630.25
IUPAC Nametert-butyl 3-[(Z)-[(5Z)-5-benzylidene-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methyl-3-oxopyrazin-2-ylidene]methyl]indole-1-carboxylate
SMILESCn1c(=O)/c(=C/c2cn(C(=O)OC(C)(C)C)c3ccccc23)nc(OCCCN2C(=O)c3ccccc3C2=O)/c1=C/c1ccccc1
InChIInChI=1S/C37H34N4O6/c1-37(2,3)47-36(45)41-23-25(26-15-10-11-18-30(26)41)22-29-35(44)39(4)31(21-24-13-6-5-7-14-24)32(38-29)46-20-12-19-40-33(42)27-16-8-9-17-28(27)34(40)43/h5-11,13-18,21-23H,12,19-20H2,1-4H3/b29-22-,31-21-
InChIKeyUHSKEIHCDKMXOU-JQMJHSMFSA-N
XLogP4.24
TPSA112.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.70
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(Z)-[(5Z)-1-benzyl-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate
CID 22941536
tert-butyl 3-[(Z)-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate
CID 67578475
3,6-dibenzylidene-5-but-3-enoxy-1-methylpyrazin-2-one
CID 67648386
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
tert-butyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]indole-1-carboxylate
CID 56969706
tert-butyl 3-[1-methyl-2,5-dioxo-4-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrrol-3-yl]indole-1-carboxylate
CID 101126554
3,6-dibenzylidene-1-methyl-5-propan-2-yloxypyrazin-2-one
CID 54131739
tert-butyl 3-[(Z)-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate
CID 67583201
tert-butyl 3-acetamido-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-1-carboxylate
CID 167467968
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060
tert-butyl 3-(4-oxobutyl)indole-1-carboxylate
CID 172551966

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(Z)-[(5Z)-5-benzylidene-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methyl-3-oxopyrazin-2-ylidene]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(Z)-[(5Z)-5-benzylidene-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methyl-3-oxopyrazin-2-ylidene]methyl]indole-1-carboxylate (CID 67577299) is tert-butyl 3-[(Z)-[(5Z)-5-benzylidene-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methyl-3-oxopyrazin-2-ylidene]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(Z)-[(5Z)-5-benzylidene-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methyl-3-oxopyrazin-2-ylidene]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(Z)-[(5Z)-5-benzylidene-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methyl-3-oxopyrazin-2-ylidene]methyl]indole-1-carboxylate is Cn1c(=O)/c(=C/c2cn(C(=O)OC(C)(C)C)c3ccccc23)nc(OCCCN2C(=O)c3ccccc3C2=O)/c1=C/c1ccccc1.
What is the InChIKey of tert-butyl 3-[(Z)-[(5Z)-5-benzylidene-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methyl-3-oxopyrazin-2-ylidene]methyl]indole-1-carboxylate?
The InChIKey is UHSKEIHCDKMXOU-JQMJHSMFSA-N. The full InChI is InChI=1S/C37H34N4O6/c1-37(2,3)47-36(45)41-23-25(26-15-10-11-18-30(26)41)22-29-35(44)39(4)31(21-24-13-6-5-7-14-24)32(38-29)46-20-12-19-40-33(42)27-16-8-9-17-28(27)34(40)43/h5-11,13-18,21-23H,12,19-20H2,1-4H3/b29-22-,31-21-.
What are the key properties of tert-butyl 3-[(Z)-[(5Z)-5-benzylidene-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methyl-3-oxopyrazin-2-ylidene]methyl]indole-1-carboxylate?
tert-butyl 3-[(Z)-[(5Z)-5-benzylidene-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methyl-3-oxopyrazin-2-ylidene]methyl]indole-1-carboxylate has a molecular weight of 630.70 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(Z)-[(5Z)-5-benzylidene-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methyl-3-oxopyrazin-2-ylidene]methyl]indole-1-carboxylate is sourced from PubChem (CID 67577299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).