2-[(S)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]-3H-indole

C23H28N2O4S — CID 69064647

IUPAC2-[(S)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]-3H-indole
SMILESCc1cnc(C[S@](=O)C2=Nc3ccccc3C2)c(C)c1OCC1COC(C)(C)OC1
InChIInChI=1S/C23H28N2O4S/c1-15-10-24-20(14-30(26)21-9-18-7-5-6-8-19(18)25-21)16(2)22(15)27-11-17-12-28-23(3,4)29-13-17/h5-8,10,17H,9,11-14H2,1-4H3/t30-/m0/s1
InChIKeyYCCHZUKXVOZKBL-PMERELPUSA-N
MW428.55 g/mol
LogP4.01
Rot. Bonds5

About 2-[(S)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]-3H-indole

2-[(S)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]-3H-indole (PubChem CID 69064647) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 2-[(S)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]-3H-indole.

Molecular Properties

Compound Name2-[(S)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]-3H-indole
PubChem CID69064647
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name2-[(S)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]-3H-indole
SMILESCc1cnc(C[S@](=O)C2=Nc3ccccc3C2)c(C)c1OCC1COC(C)(C)OC1
InChIInChI=1S/C23H28N2O4S/c1-15-10-24-20(14-30(26)21-9-18-7-5-6-8-19(18)25-21)16(2)22(15)27-11-17-12-28-23(3,4)29-13-17/h5-8,10,17H,9,11-14H2,1-4H3/t30-/m0/s1
InChIKeyYCCHZUKXVOZKBL-PMERELPUSA-N
XLogP4.01
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]-3H-indole?
The IUPAC name of 2-[(S)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]-3H-indole (CID 69064647) is 2-[(S)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]-3H-indole.
What is the SMILES notation for 2-[(S)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]-3H-indole?
The canonical SMILES for 2-[(S)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]-3H-indole is Cc1cnc(C[S@](=O)C2=Nc3ccccc3C2)c(C)c1OCC1COC(C)(C)OC1.
What is the InChIKey of 2-[(S)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]-3H-indole?
The InChIKey is YCCHZUKXVOZKBL-PMERELPUSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-15-10-24-20(14-30(26)21-9-18-7-5-6-8-19(18)25-21)16(2)22(15)27-11-17-12-28-23(3,4)29-13-17/h5-8,10,17H,9,11-14H2,1-4H3/t30-/m0/s1.
What are the key properties of 2-[(S)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]-3H-indole?
2-[(S)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]-3H-indole has a molecular weight of 428.55 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methylsulfinyl]-3H-indole is sourced from PubChem (CID 69064647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).