1-[1-[tert-butyl(dimethyl)silyl]oxy-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]butan-2-yl]imidazole-4-carboxamide

C31H41ClN4O3Si — CID 72764159

IUPAC1-[1-[tert-butyl(dimethyl)silyl]oxy-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]butan-2-yl]imidazole-4-carboxamide
SMILESCC(C)(C)[Si](C)(C)OCC(CCn1ccc2ccc(OCCCc3ccc(Cl)cc3)cc21)n1cnc(C(N)=O)c1
InChIInChI=1S/C31H41ClN4O3Si/c1-31(2,3)40(4,5)39-21-26(36-20-28(30(33)37)34-22-36)15-17-35-16-14-24-10-13-27(19-29(24)35)38-18-6-7-23-8-11-25(32)12-9-23/h8-14,16,19-20,22,26H,6-7,15,17-18,21H2,1-5H3,(H2,33,37)
InChIKeyMYNVPMQJMKZYKJ-UHFFFAOYSA-N
MW581.23 g/mol
LogP7.25
Rot. Bonds13

About 1-[1-[tert-butyl(dimethyl)silyl]oxy-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]butan-2-yl]imidazole-4-carboxamide

1-[1-[tert-butyl(dimethyl)silyl]oxy-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]butan-2-yl]imidazole-4-carboxamide (PubChem CID 72764159) has the molecular formula C31H41ClN4O3Si and a molecular weight of 581.23 g/mol. Its IUPAC name is 1-[1-[tert-butyl(dimethyl)silyl]oxy-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]butan-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-[tert-butyl(dimethyl)silyl]oxy-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]butan-2-yl]imidazole-4-carboxamide
PubChem CID72764159
Molecular FormulaC31H41ClN4O3Si
Molecular Weight581.23 g/mol
Exact Mass580.26
IUPAC Name1-[1-[tert-butyl(dimethyl)silyl]oxy-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]butan-2-yl]imidazole-4-carboxamide
SMILESCC(C)(C)[Si](C)(C)OCC(CCn1ccc2ccc(OCCCc3ccc(Cl)cc3)cc21)n1cnc(C(N)=O)c1
InChIInChI=1S/C31H41ClN4O3Si/c1-31(2,3)40(4,5)39-21-26(36-20-28(30(33)37)34-22-36)15-17-35-16-14-24-10-13-27(19-29(24)35)38-18-6-7-23-8-11-25(32)12-9-23/h8-14,16,19-20,22,26H,6-7,15,17-18,21H2,1-5H3,(H2,33,37)
InChIKeyMYNVPMQJMKZYKJ-UHFFFAOYSA-N
XLogP7.25
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.23
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[tert-butyl(dimethyl)silyl]oxy-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]butan-2-yl]imidazole-4-carboxamide?
The IUPAC name of 1-[1-[tert-butyl(dimethyl)silyl]oxy-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]butan-2-yl]imidazole-4-carboxamide (CID 72764159) is 1-[1-[tert-butyl(dimethyl)silyl]oxy-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]butan-2-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[1-[tert-butyl(dimethyl)silyl]oxy-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]butan-2-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-[1-[tert-butyl(dimethyl)silyl]oxy-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]butan-2-yl]imidazole-4-carboxamide is CC(C)(C)[Si](C)(C)OCC(CCn1ccc2ccc(OCCCc3ccc(Cl)cc3)cc21)n1cnc(C(N)=O)c1.
What is the InChIKey of 1-[1-[tert-butyl(dimethyl)silyl]oxy-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]butan-2-yl]imidazole-4-carboxamide?
The InChIKey is MYNVPMQJMKZYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN4O3Si/c1-31(2,3)40(4,5)39-21-26(36-20-28(30(33)37)34-22-36)15-17-35-16-14-24-10-13-27(19-29(24)35)38-18-6-7-23-8-11-25(32)12-9-23/h8-14,16,19-20,22,26H,6-7,15,17-18,21H2,1-5H3,(H2,33,37).
What are the key properties of 1-[1-[tert-butyl(dimethyl)silyl]oxy-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]butan-2-yl]imidazole-4-carboxamide?
1-[1-[tert-butyl(dimethyl)silyl]oxy-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]butan-2-yl]imidazole-4-carboxamide has a molecular weight of 581.23 g/mol, XLogP of 7.25, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[tert-butyl(dimethyl)silyl]oxy-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]butan-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 72764159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).