ethane;1-(1H-indol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione

C20H22N2O3 — CID 144689335

IUPACethane;1-(1H-indol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione
SMILESCC.COc1cccnc1C(=O)CCC(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C18H16N2O3.C2H6/c1-23-17-3-2-9-20-18(17)16(22)7-6-15(21)13-4-5-14-12(11-13)8-10-19-14;1-2/h2-5,8-11,19H,6-7H2,1H3;1-2H3
InChIKeyRMUKWLLLZCCIHS-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.44
Rot. Bonds6

About ethane;1-(1H-indol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione

ethane;1-(1H-indol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione (PubChem CID 144689335) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is ethane;1-(1H-indol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione.

Molecular Properties

Compound Nameethane;1-(1H-indol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione
PubChem CID144689335
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Nameethane;1-(1H-indol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione
SMILESCC.COc1cccnc1C(=O)CCC(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C18H16N2O3.C2H6/c1-23-17-3-2-9-20-18(17)16(22)7-6-15(21)13-4-5-14-12(11-13)8-10-19-14;1-2/h2-5,8-11,19H,6-7H2,1H3;1-2H3
InChIKeyRMUKWLLLZCCIHS-UHFFFAOYSA-N
XLogP4.44
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione
CID 90371162
ethane;1-(1H-indol-5-yl)-4-pyridin-3-ylbutane-1,4-dione
CID 144689405
1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione
CID 90363864
1-(1H-indol-5-yl)-4-methylpentan-1-one
CID 10976846
1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
CID 90363615
3-cyclohexyl-1-(3-methoxy-2-pyridinyl)propan-1-one
CID 114054354
methyl 1H-indole-5-carboxylate;pyridine
CID 175088239
1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione
CID 90371116
3-(1H-indol-5-yl)-3-oxopropanoic acid
CID 170886874
N-[2-(2-fluorophenoxy)-3-pyridinyl]-1H-indole-5-carboxamide
CID 155909547
1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 90371171
2-(2,4-difluorophenyl)-1-(3-methoxy-2-pyridinyl)ethanone
CID 114053696

Frequently Asked Questions

What is the IUPAC name of ethane;1-(1H-indol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione?
The IUPAC name of ethane;1-(1H-indol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione (CID 144689335) is ethane;1-(1H-indol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione.
What is the SMILES notation for ethane;1-(1H-indol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione?
The canonical SMILES for ethane;1-(1H-indol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione is CC.COc1cccnc1C(=O)CCC(=O)c1ccc2[nH]ccc2c1.
What is the InChIKey of ethane;1-(1H-indol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione?
The InChIKey is RMUKWLLLZCCIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3.C2H6/c1-23-17-3-2-9-20-18(17)16(22)7-6-15(21)13-4-5-14-12(11-13)8-10-19-14;1-2/h2-5,8-11,19H,6-7H2,1H3;1-2H3.
What are the key properties of ethane;1-(1H-indol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione?
ethane;1-(1H-indol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione has a molecular weight of 338.41 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(1H-indol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione is sourced from PubChem (CID 144689335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).