N-butyl-1-[3-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indol-6-yl]ethanimine

C30H30N4OS — CID 89467143

IUPACN-butyl-1-[3-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indol-6-yl]ethanimine
SMILESCCCC/N=C(\C)c1ccc2c(-c3ccc(-c4cc5ccc(C6=NCCCN6)cc5o4)s3)c[nH]c2c1
InChIInChI=1S/C30H30N4OS/c1-3-4-12-31-19(2)20-8-9-23-24(18-34-25(23)15-20)28-10-11-29(36-28)27-16-21-6-7-22(17-26(21)35-27)30-32-13-5-14-33-30/h6-11,15-18,34H,3-5,12-14H2,1-2H3,(H,32,33)/b31-19+
InChIKeyZMNMJNJXVZQRDO-ZCTHSVRISA-N
MW494.66 g/mol
LogP7.66
Rot. Bonds7

About N-butyl-1-[3-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indol-6-yl]ethanimine

N-butyl-1-[3-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indol-6-yl]ethanimine (PubChem CID 89467143) has the molecular formula C30H30N4OS and a molecular weight of 494.66 g/mol. Its IUPAC name is N-butyl-1-[3-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indol-6-yl]ethanimine.

Molecular Properties

Compound NameN-butyl-1-[3-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indol-6-yl]ethanimine
PubChem CID89467143
Molecular FormulaC30H30N4OS
Molecular Weight494.66 g/mol
Exact Mass494.21
IUPAC NameN-butyl-1-[3-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indol-6-yl]ethanimine
SMILESCCCC/N=C(\C)c1ccc2c(-c3ccc(-c4cc5ccc(C6=NCCCN6)cc5o4)s3)c[nH]c2c1
InChIInChI=1S/C30H30N4OS/c1-3-4-12-31-19(2)20-8-9-23-24(18-34-25(23)15-20)28-10-11-29(36-28)27-16-21-6-7-22(17-26(21)35-27)30-32-13-5-14-33-30/h6-11,15-18,34H,3-5,12-14H2,1-2H3,(H,32,33)/b31-19+
InChIKeyZMNMJNJXVZQRDO-ZCTHSVRISA-N
XLogP7.66
TPSA65.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[3-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indol-6-yl]ethanimine?
The IUPAC name of N-butyl-1-[3-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indol-6-yl]ethanimine (CID 89467143) is N-butyl-1-[3-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indol-6-yl]ethanimine.
What is the SMILES notation for N-butyl-1-[3-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indol-6-yl]ethanimine?
The canonical SMILES for N-butyl-1-[3-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indol-6-yl]ethanimine is CCCC/N=C(\C)c1ccc2c(-c3ccc(-c4cc5ccc(C6=NCCCN6)cc5o4)s3)c[nH]c2c1.
What is the InChIKey of N-butyl-1-[3-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indol-6-yl]ethanimine?
The InChIKey is ZMNMJNJXVZQRDO-ZCTHSVRISA-N. The full InChI is InChI=1S/C30H30N4OS/c1-3-4-12-31-19(2)20-8-9-23-24(18-34-25(23)15-20)28-10-11-29(36-28)27-16-21-6-7-22(17-26(21)35-27)30-32-13-5-14-33-30/h6-11,15-18,34H,3-5,12-14H2,1-2H3,(H,32,33)/b31-19+.
What are the key properties of N-butyl-1-[3-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indol-6-yl]ethanimine?
N-butyl-1-[3-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indol-6-yl]ethanimine has a molecular weight of 494.66 g/mol, XLogP of 7.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[3-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indol-6-yl]ethanimine is sourced from PubChem (CID 89467143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).