(2R)-2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanal

C34H36N4O3S — CID 89015679

About (2R)-2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanal

(2R)-2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanal (PubChem CID 89015679) has the molecular formula C34H36N4O3S and a molecular weight of 580.75 g/mol. Its IUPAC name is (2R)-2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanal.

Molecular Properties

• Compound Name: (2R)-2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanal
• PubChem CID: 89015679
• Molecular Formula: C34H36N4O3S
• Molecular Weight: 580.75 g/mol
• Exact Mass: 580.25
• IUPAC Name: (2R)-2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanal
• SMILES: COc1cnc(-c2ccc(C[C@@H](C=O)c3c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc4n3C)cc2)nc1
• InChI: InChI=1S/C34H36N4O3S/c1-22-7-12-26(35-17-22)21-41-27-13-14-30-29(16-27)32(42-34(2,3)4)31(38(30)5)25(20-39)15-23-8-10-24(11-9-23)33-36-18-28(40-6)19-37-33/h7-14,16-20,25H,15,21H2,1-6H3/t25-/m0/s1
• InChIKey: COZNXTOWQGWDHF-VWLOTQADSA-N
• XLogP: 7.34
• TPSA: 79.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.75
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanal?

The IUPAC name of (2R)-2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanal (CID 89015679) is (2R)-2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanal.

What is the SMILES notation for (2R)-2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanal?

The canonical SMILES for (2R)-2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanal is COc1cnc(-c2ccc(C[C@@H](C=O)c3c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc4n3C)cc2)nc1.

What is the InChIKey of (2R)-2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanal?

The InChIKey is COZNXTOWQGWDHF-VWLOTQADSA-N. The full InChI is InChI=1S/C34H36N4O3S/c1-22-7-12-26(35-17-22)21-41-27-13-14-30-29(16-27)32(42-34(2,3)4)31(38(30)5)25(20-39)15-23-8-10-24(11-9-23)33-36-18-28(40-6)19-37-33/h7-14,16-20,25H,15,21H2,1-6H3/t25-/m0/s1.

What are the key properties of (2R)-2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanal?

(2R)-2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanal has a molecular weight of 580.75 g/mol, XLogP of 7.34, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanal is sourced from PubChem (CID 89015679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).