1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole

C26H26N2O3S2 — CID 53027512

IUPAC1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole
SMILESCOc1ccc(Cn2c(C)c(C3=CCN(S(=O)(=O)c4cccs4)CC3)c3ccccc32)cc1
InChIInChI=1S/C26H26N2O3S2/c1-19-26(21-13-15-27(16-14-21)33(29,30)25-8-5-17-32-25)23-6-3-4-7-24(23)28(19)18-20-9-11-22(31-2)12-10-20/h3-13,17H,14-16,18H2,1-2H3
InChIKeyXZNBRNIGWOXGNA-UHFFFAOYSA-N
MW478.64 g/mol
LogP5.55
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole

1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole (PubChem CID 53027512) has the molecular formula C26H26N2O3S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole
PubChem CID53027512
Molecular FormulaC26H26N2O3S2
Molecular Weight478.64 g/mol
Exact Mass478.14
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole
SMILESCOc1ccc(Cn2c(C)c(C3=CCN(S(=O)(=O)c4cccs4)CC3)c3ccccc32)cc1
InChIInChI=1S/C26H26N2O3S2/c1-19-26(21-13-15-27(16-14-21)33(29,30)25-8-5-17-32-25)23-6-3-4-7-24(23)28(19)18-20-9-11-22(31-2)12-10-20/h3-13,17H,14-16,18H2,1-2H3
InChIKeyXZNBRNIGWOXGNA-UHFFFAOYSA-N
XLogP5.55
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole (CID 53027512) is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole is COc1ccc(Cn2c(C)c(C3=CCN(S(=O)(=O)c4cccs4)CC3)c3ccccc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole?
The InChIKey is XZNBRNIGWOXGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S2/c1-19-26(21-13-15-27(16-14-21)33(29,30)25-8-5-17-32-25)23-6-3-4-7-24(23)28(19)18-20-9-11-22(31-2)12-10-20/h3-13,17H,14-16,18H2,1-2H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole?
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole has a molecular weight of 478.64 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole is sourced from PubChem (CID 53027512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).