2-[1-(cyclopropylmethyl)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde

C31H26F3N3O2 — CID 150110904

IUPAC2-[1-(cyclopropylmethyl)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde
SMILESCOc1cc(C=O)cc2nc(-c3cc4cc(/C=C/c5ccc(C(F)(F)F)cc5)ccc4n3CC3CC3)n(C)c12
InChIInChI=1S/C31H26F3N3O2/c1-36-29-25(14-22(18-38)15-28(29)39-2)35-30(36)27-16-23-13-20(9-12-26(23)37(27)17-21-5-6-21)4-3-19-7-10-24(11-8-19)31(32,33)34/h3-4,7-16,18,21H,5-6,17H2,1-2H3/b4-3+
InChIKeyDXFQRMKZRMVYHM-ONEGZZNKSA-N
MW529.56 g/mol
LogP7.62
Rot. Bonds7

About 2-[1-(cyclopropylmethyl)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde

2-[1-(cyclopropylmethyl)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde (PubChem CID 150110904) has the molecular formula C31H26F3N3O2 and a molecular weight of 529.56 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[1-(cyclopropylmethyl)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde
PubChem CID150110904
Molecular FormulaC31H26F3N3O2
Molecular Weight529.56 g/mol
Exact Mass529.20
IUPAC Name2-[1-(cyclopropylmethyl)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde
SMILESCOc1cc(C=O)cc2nc(-c3cc4cc(/C=C/c5ccc(C(F)(F)F)cc5)ccc4n3CC3CC3)n(C)c12
InChIInChI=1S/C31H26F3N3O2/c1-36-29-25(14-22(18-38)15-28(29)39-2)35-30(36)27-16-23-13-20(9-12-26(23)37(27)17-21-5-6-21)4-3-19-7-10-24(11-8-19)31(32,33)34/h3-4,7-16,18,21H,5-6,17H2,1-2H3/b4-3+
InChIKeyDXFQRMKZRMVYHM-ONEGZZNKSA-N
XLogP7.62
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde?
The IUPAC name of 2-[1-(cyclopropylmethyl)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde (CID 150110904) is 2-[1-(cyclopropylmethyl)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde.
What is the SMILES notation for 2-[1-(cyclopropylmethyl)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde?
The canonical SMILES for 2-[1-(cyclopropylmethyl)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde is COc1cc(C=O)cc2nc(-c3cc4cc(/C=C/c5ccc(C(F)(F)F)cc5)ccc4n3CC3CC3)n(C)c12.
What is the InChIKey of 2-[1-(cyclopropylmethyl)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde?
The InChIKey is DXFQRMKZRMVYHM-ONEGZZNKSA-N. The full InChI is InChI=1S/C31H26F3N3O2/c1-36-29-25(14-22(18-38)15-28(29)39-2)35-30(36)27-16-23-13-20(9-12-26(23)37(27)17-21-5-6-21)4-3-19-7-10-24(11-8-19)31(32,33)34/h3-4,7-16,18,21H,5-6,17H2,1-2H3/b4-3+.
What are the key properties of 2-[1-(cyclopropylmethyl)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde?
2-[1-(cyclopropylmethyl)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde has a molecular weight of 529.56 g/mol, XLogP of 7.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethyl)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde is sourced from PubChem (CID 150110904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).