ethyl 3-[5-cyano-4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-2-oxo-1H-imidazol-3-yl]indole-1-carboxylate

C34H26N6O5 — CID 18320732

IUPACethyl 3-[5-cyano-4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-2-oxo-1H-imidazol-3-yl]indole-1-carboxylate
SMILESCCOC(=O)n1cc(-n2c(-c3cn(CCCN4C(=O)c5ccccc5C4=O)c4ccccc34)c(C#N)[nH]c2=O)c2ccccc21
InChIInChI=1S/C34H26N6O5/c1-2-45-34(44)39-20-29(24-13-6-8-15-28(24)39)40-30(26(18-35)36-33(40)43)25-19-37(27-14-7-5-10-21(25)27)16-9-17-38-31(41)22-11-3-4-12-23(22)32(38)42/h3-8,10-15,19-20H,2,9,16-17H2,1H3,(H,36,43)
InChIKeyRQCPBTVFFKMQEX-UHFFFAOYSA-N
MW598.62 g/mol
LogP5.30
Rot. Bonds7

About ethyl 3-[5-cyano-4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-2-oxo-1H-imidazol-3-yl]indole-1-carboxylate

ethyl 3-[5-cyano-4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-2-oxo-1H-imidazol-3-yl]indole-1-carboxylate (PubChem CID 18320732) has the molecular formula C34H26N6O5 and a molecular weight of 598.62 g/mol. Its IUPAC name is ethyl 3-[5-cyano-4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-2-oxo-1H-imidazol-3-yl]indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[5-cyano-4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-2-oxo-1H-imidazol-3-yl]indole-1-carboxylate
PubChem CID18320732
Molecular FormulaC34H26N6O5
Molecular Weight598.62 g/mol
Exact Mass598.20
IUPAC Nameethyl 3-[5-cyano-4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-2-oxo-1H-imidazol-3-yl]indole-1-carboxylate
SMILESCCOC(=O)n1cc(-n2c(-c3cn(CCCN4C(=O)c5ccccc5C4=O)c4ccccc34)c(C#N)[nH]c2=O)c2ccccc21
InChIInChI=1S/C34H26N6O5/c1-2-45-34(44)39-20-29(24-13-6-8-15-28(24)39)40-30(26(18-35)36-33(40)43)25-19-37(27-14-7-5-10-21(25)27)16-9-17-38-31(41)22-11-3-4-12-23(22)32(38)42/h3-8,10-15,19-20H,2,9,16-17H2,1H3,(H,36,43)
InChIKeyRQCPBTVFFKMQEX-UHFFFAOYSA-N
XLogP5.30
TPSA135.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.62
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-cyano-4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-2-oxo-1H-imidazol-3-yl]indole-1-carboxylate?
The IUPAC name of ethyl 3-[5-cyano-4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-2-oxo-1H-imidazol-3-yl]indole-1-carboxylate (CID 18320732) is ethyl 3-[5-cyano-4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-2-oxo-1H-imidazol-3-yl]indole-1-carboxylate.
What is the SMILES notation for ethyl 3-[5-cyano-4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-2-oxo-1H-imidazol-3-yl]indole-1-carboxylate?
The canonical SMILES for ethyl 3-[5-cyano-4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-2-oxo-1H-imidazol-3-yl]indole-1-carboxylate is CCOC(=O)n1cc(-n2c(-c3cn(CCCN4C(=O)c5ccccc5C4=O)c4ccccc34)c(C#N)[nH]c2=O)c2ccccc21.
What is the InChIKey of ethyl 3-[5-cyano-4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-2-oxo-1H-imidazol-3-yl]indole-1-carboxylate?
The InChIKey is RQCPBTVFFKMQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N6O5/c1-2-45-34(44)39-20-29(24-13-6-8-15-28(24)39)40-30(26(18-35)36-33(40)43)25-19-37(27-14-7-5-10-21(25)27)16-9-17-38-31(41)22-11-3-4-12-23(22)32(38)42/h3-8,10-15,19-20H,2,9,16-17H2,1H3,(H,36,43).
What are the key properties of ethyl 3-[5-cyano-4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-2-oxo-1H-imidazol-3-yl]indole-1-carboxylate?
ethyl 3-[5-cyano-4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-2-oxo-1H-imidazol-3-yl]indole-1-carboxylate has a molecular weight of 598.62 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-cyano-4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-2-oxo-1H-imidazol-3-yl]indole-1-carboxylate is sourced from PubChem (CID 18320732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).