methyl 4-[1-tert-butyl-6-(2,6-dimethyl-4-pyridinyl)-3-methylindol-2-yl]benzoate

C28H30N2O2 — CID 167138835

IUPACmethyl 4-[1-tert-butyl-6-(2,6-dimethyl-4-pyridinyl)-3-methylindol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C)c3ccc(-c4cc(C)nc(C)c4)cc3n2C(C)(C)C)cc1
InChIInChI=1S/C28H30N2O2/c1-17-14-23(15-18(2)29-17)22-12-13-24-19(3)26(30(25(24)16-22)28(4,5)6)20-8-10-21(11-9-20)27(31)32-7/h8-16H,1-7H3
InChIKeyHCRPFCYNBDIZIE-UHFFFAOYSA-N
MW426.56 g/mol
LogP6.84
Rot. Bonds3

About methyl 4-[1-tert-butyl-6-(2,6-dimethyl-4-pyridinyl)-3-methylindol-2-yl]benzoate

methyl 4-[1-tert-butyl-6-(2,6-dimethyl-4-pyridinyl)-3-methylindol-2-yl]benzoate (PubChem CID 167138835) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is methyl 4-[1-tert-butyl-6-(2,6-dimethyl-4-pyridinyl)-3-methylindol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-tert-butyl-6-(2,6-dimethyl-4-pyridinyl)-3-methylindol-2-yl]benzoate
PubChem CID167138835
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Namemethyl 4-[1-tert-butyl-6-(2,6-dimethyl-4-pyridinyl)-3-methylindol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C)c3ccc(-c4cc(C)nc(C)c4)cc3n2C(C)(C)C)cc1
InChIInChI=1S/C28H30N2O2/c1-17-14-23(15-18(2)29-17)22-12-13-24-19(3)26(30(25(24)16-22)28(4,5)6)20-8-10-21(11-9-20)27(31)32-7/h8-16H,1-7H3
InChIKeyHCRPFCYNBDIZIE-UHFFFAOYSA-N
XLogP6.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-tert-butyl-6-(2,6-dimethyl-4-pyridinyl)-3-methylindol-2-yl]benzoate?
The IUPAC name of methyl 4-[1-tert-butyl-6-(2,6-dimethyl-4-pyridinyl)-3-methylindol-2-yl]benzoate (CID 167138835) is methyl 4-[1-tert-butyl-6-(2,6-dimethyl-4-pyridinyl)-3-methylindol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-tert-butyl-6-(2,6-dimethyl-4-pyridinyl)-3-methylindol-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-tert-butyl-6-(2,6-dimethyl-4-pyridinyl)-3-methylindol-2-yl]benzoate is COC(=O)c1ccc(-c2c(C)c3ccc(-c4cc(C)nc(C)c4)cc3n2C(C)(C)C)cc1.
What is the InChIKey of methyl 4-[1-tert-butyl-6-(2,6-dimethyl-4-pyridinyl)-3-methylindol-2-yl]benzoate?
The InChIKey is HCRPFCYNBDIZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-17-14-23(15-18(2)29-17)22-12-13-24-19(3)26(30(25(24)16-22)28(4,5)6)20-8-10-21(11-9-20)27(31)32-7/h8-16H,1-7H3.
What are the key properties of methyl 4-[1-tert-butyl-6-(2,6-dimethyl-4-pyridinyl)-3-methylindol-2-yl]benzoate?
methyl 4-[1-tert-butyl-6-(2,6-dimethyl-4-pyridinyl)-3-methylindol-2-yl]benzoate has a molecular weight of 426.56 g/mol, XLogP of 6.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-tert-butyl-6-(2,6-dimethyl-4-pyridinyl)-3-methylindol-2-yl]benzoate is sourced from PubChem (CID 167138835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).