tert-butyl 6-(2,6-dimethyl-4-pyridinyl)-2-(3-methoxycarbonylphenyl)-3-methylindole-1-carboxylate

C29H30N2O4 — CID 164554027

IUPACtert-butyl 6-(2,6-dimethyl-4-pyridinyl)-2-(3-methoxycarbonylphenyl)-3-methylindole-1-carboxylate
SMILESCOC(=O)c1cccc(-c2c(C)c3ccc(-c4cc(C)nc(C)c4)cc3n2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H30N2O4/c1-17-13-23(14-18(2)30-17)20-11-12-24-19(3)26(21-9-8-10-22(15-21)27(32)34-7)31(25(24)16-20)28(33)35-29(4,5)6/h8-16H,1-7H3
InChIKeyDPUMBUQQOOSAIG-UHFFFAOYSA-N
MW470.57 g/mol
LogP6.87
Rot. Bonds3

About tert-butyl 6-(2,6-dimethyl-4-pyridinyl)-2-(3-methoxycarbonylphenyl)-3-methylindole-1-carboxylate

tert-butyl 6-(2,6-dimethyl-4-pyridinyl)-2-(3-methoxycarbonylphenyl)-3-methylindole-1-carboxylate (PubChem CID 164554027) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is tert-butyl 6-(2,6-dimethyl-4-pyridinyl)-2-(3-methoxycarbonylphenyl)-3-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2,6-dimethyl-4-pyridinyl)-2-(3-methoxycarbonylphenyl)-3-methylindole-1-carboxylate
PubChem CID164554027
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Nametert-butyl 6-(2,6-dimethyl-4-pyridinyl)-2-(3-methoxycarbonylphenyl)-3-methylindole-1-carboxylate
SMILESCOC(=O)c1cccc(-c2c(C)c3ccc(-c4cc(C)nc(C)c4)cc3n2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H30N2O4/c1-17-13-23(14-18(2)30-17)20-11-12-24-19(3)26(21-9-8-10-22(15-21)27(32)34-7)31(25(24)16-20)28(33)35-29(4,5)6/h8-16H,1-7H3
InChIKeyDPUMBUQQOOSAIG-UHFFFAOYSA-N
XLogP6.87
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 6-(2,6-dimethyl-4-pyridinyl)-2-(3-methoxycarbonylphenyl)-3-methylindole-1-carboxylate with MolForge

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Related Compounds

3-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]benzoic acid
CID 164554034
methyl 4-[1-tert-butyl-6-(2,6-dimethyl-4-pyridinyl)-3-methylindol-2-yl]benzoate
CID 167138835
tert-butyl 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 164553791
methyl 3-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]benzoate
CID 164553795
3-(2,6-dimethyl-4-pyridinyl)benzoic acid
CID 22317581
methyl 3-[2-methyl-6-(oxan-2-yloxymethyl)-4-pyridinyl]benzoate
CID 69489989
tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 2-[4-(3-methoxycarbonylphenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 67356745
[2-methoxycarbonyl-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]boronic acid
CID 175220618
methyl 1-acetyl-3-methyl-2-phenylindole-5-carboxylate
CID 102028797
1-O-tert-butyl 2-O-methyl 4-(2-methylprop-1-enyl)indole-1,2-dicarboxylate
CID 146349354
dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate
CID 15533553

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2,6-dimethyl-4-pyridinyl)-2-(3-methoxycarbonylphenyl)-3-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 6-(2,6-dimethyl-4-pyridinyl)-2-(3-methoxycarbonylphenyl)-3-methylindole-1-carboxylate (CID 164554027) is tert-butyl 6-(2,6-dimethyl-4-pyridinyl)-2-(3-methoxycarbonylphenyl)-3-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(2,6-dimethyl-4-pyridinyl)-2-(3-methoxycarbonylphenyl)-3-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 6-(2,6-dimethyl-4-pyridinyl)-2-(3-methoxycarbonylphenyl)-3-methylindole-1-carboxylate is COC(=O)c1cccc(-c2c(C)c3ccc(-c4cc(C)nc(C)c4)cc3n2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 6-(2,6-dimethyl-4-pyridinyl)-2-(3-methoxycarbonylphenyl)-3-methylindole-1-carboxylate?
The InChIKey is DPUMBUQQOOSAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-17-13-23(14-18(2)30-17)20-11-12-24-19(3)26(21-9-8-10-22(15-21)27(32)34-7)31(25(24)16-20)28(33)35-29(4,5)6/h8-16H,1-7H3.
What are the key properties of tert-butyl 6-(2,6-dimethyl-4-pyridinyl)-2-(3-methoxycarbonylphenyl)-3-methylindole-1-carboxylate?
tert-butyl 6-(2,6-dimethyl-4-pyridinyl)-2-(3-methoxycarbonylphenyl)-3-methylindole-1-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 6.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2,6-dimethyl-4-pyridinyl)-2-(3-methoxycarbonylphenyl)-3-methylindole-1-carboxylate is sourced from PubChem (CID 164554027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).