1-[4-[6-[2-(dimethylamino)ethoxy]-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[2-(dimethylamino)ethoxy]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]ethanone

C37H48N6O5S — CID 134387719

IUPAC1-[4-[6-[2-(dimethylamino)ethoxy]-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[2-(dimethylamino)ethoxy]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]ethanone
SMILESCN(C)CCOc1ccc2c(C3=CCN(C(=O)Cn4cc(C5=CCN(S(C)(=O)=O)CC5)c5ccc(OCCN(C)C)cc54)CC3)c[nH]c2c1
InChIInChI=1S/C37H48N6O5S/c1-39(2)18-20-47-29-6-8-31-33(24-38-35(31)22-29)27-10-14-41(15-11-27)37(44)26-42-25-34(28-12-16-43(17-13-28)49(5,45)46)32-9-7-30(23-36(32)42)48-21-19-40(3)4/h6-10,12,22-25,38H,11,13-21,26H2,1-5H3
InChIKeyGYLMIDZYGLWGJV-UHFFFAOYSA-N
MW688.90 g/mol
LogP4.37
Rot. Bonds13

About 1-[4-[6-[2-(dimethylamino)ethoxy]-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[2-(dimethylamino)ethoxy]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]ethanone

1-[4-[6-[2-(dimethylamino)ethoxy]-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[2-(dimethylamino)ethoxy]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]ethanone (PubChem CID 134387719) has the molecular formula C37H48N6O5S and a molecular weight of 688.90 g/mol. Its IUPAC name is 1-[4-[6-[2-(dimethylamino)ethoxy]-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[2-(dimethylamino)ethoxy]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[2-(dimethylamino)ethoxy]-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[2-(dimethylamino)ethoxy]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]ethanone
PubChem CID134387719
Molecular FormulaC37H48N6O5S
Molecular Weight688.90 g/mol
Exact Mass688.34
IUPAC Name1-[4-[6-[2-(dimethylamino)ethoxy]-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[2-(dimethylamino)ethoxy]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]ethanone
SMILESCN(C)CCOc1ccc2c(C3=CCN(C(=O)Cn4cc(C5=CCN(S(C)(=O)=O)CC5)c5ccc(OCCN(C)C)cc54)CC3)c[nH]c2c1
InChIInChI=1S/C37H48N6O5S/c1-39(2)18-20-47-29-6-8-31-33(24-38-35(31)22-29)27-10-14-41(15-11-27)37(44)26-42-25-34(28-12-16-43(17-13-28)49(5,45)46)32-9-7-30(23-36(32)42)48-21-19-40(3)4/h6-10,12,22-25,38H,11,13-21,26H2,1-5H3
InChIKeyGYLMIDZYGLWGJV-UHFFFAOYSA-N
XLogP4.37
TPSA103.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.90
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[6-[2-(dimethylamino)ethoxy]-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[2-(dimethylamino)ethoxy]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[2-(dimethylamino)ethoxy]-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[2-(dimethylamino)ethoxy]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]ethanone?
The IUPAC name of 1-[4-[6-[2-(dimethylamino)ethoxy]-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[2-(dimethylamino)ethoxy]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]ethanone (CID 134387719) is 1-[4-[6-[2-(dimethylamino)ethoxy]-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[2-(dimethylamino)ethoxy]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-[2-(dimethylamino)ethoxy]-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[2-(dimethylamino)ethoxy]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-[2-(dimethylamino)ethoxy]-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[2-(dimethylamino)ethoxy]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]ethanone is CN(C)CCOc1ccc2c(C3=CCN(C(=O)Cn4cc(C5=CCN(S(C)(=O)=O)CC5)c5ccc(OCCN(C)C)cc54)CC3)c[nH]c2c1.
What is the InChIKey of 1-[4-[6-[2-(dimethylamino)ethoxy]-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[2-(dimethylamino)ethoxy]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]ethanone?
The InChIKey is GYLMIDZYGLWGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N6O5S/c1-39(2)18-20-47-29-6-8-31-33(24-38-35(31)22-29)27-10-14-41(15-11-27)37(44)26-42-25-34(28-12-16-43(17-13-28)49(5,45)46)32-9-7-30(23-36(32)42)48-21-19-40(3)4/h6-10,12,22-25,38H,11,13-21,26H2,1-5H3.
What are the key properties of 1-[4-[6-[2-(dimethylamino)ethoxy]-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[2-(dimethylamino)ethoxy]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]ethanone?
1-[4-[6-[2-(dimethylamino)ethoxy]-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[2-(dimethylamino)ethoxy]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]ethanone has a molecular weight of 688.90 g/mol, XLogP of 4.37, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[2-(dimethylamino)ethoxy]-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[2-(dimethylamino)ethoxy]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]ethanone is sourced from PubChem (CID 134387719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).