1-[4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone;ethane

C29H35N5O — CID 164553749

IUPAC1-[4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone;ethane
SMILESCC.CC(=O)N1CCN(c2ccc(-c3ccc4c(C)c(-c5cc(C)nc(C)c5)[nH]c4c3)cn2)CC1
InChIInChI=1S/C27H29N5O.C2H6/c1-17-13-23(14-18(2)29-17)27-19(3)24-7-5-21(15-25(24)30-27)22-6-8-26(28-16-22)32-11-9-31(10-12-32)20(4)33;1-2/h5-8,13-16,30H,9-12H2,1-4H3;1-2H3
InChIKeyZRIAQVYUUBQMJY-UHFFFAOYSA-N
MW469.63 g/mol
LogP5.91
Rot. Bonds3

About 1-[4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone;ethane

1-[4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone;ethane (PubChem CID 164553749) has the molecular formula C29H35N5O and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-[4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone;ethane.

Molecular Properties

Compound Name1-[4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone;ethane
PubChem CID164553749
Molecular FormulaC29H35N5O
Molecular Weight469.63 g/mol
Exact Mass469.28
IUPAC Name1-[4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone;ethane
SMILESCC.CC(=O)N1CCN(c2ccc(-c3ccc4c(C)c(-c5cc(C)nc(C)c5)[nH]c4c3)cn2)CC1
InChIInChI=1S/C27H29N5O.C2H6/c1-17-13-23(14-18(2)29-17)27-19(3)24-7-5-21(15-25(24)30-27)22-6-8-26(28-16-22)32-11-9-31(10-12-32)20(4)33;1-2/h5-8,13-16,30H,9-12H2,1-4H3;1-2H3
InChIKeyZRIAQVYUUBQMJY-UHFFFAOYSA-N
XLogP5.91
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone;ethane?
The IUPAC name of 1-[4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone;ethane (CID 164553749) is 1-[4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone;ethane.
What is the SMILES notation for 1-[4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone;ethane?
The canonical SMILES for 1-[4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone;ethane is CC.CC(=O)N1CCN(c2ccc(-c3ccc4c(C)c(-c5cc(C)nc(C)c5)[nH]c4c3)cn2)CC1.
What is the InChIKey of 1-[4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone;ethane?
The InChIKey is ZRIAQVYUUBQMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O.C2H6/c1-17-13-23(14-18(2)29-17)27-19(3)24-7-5-21(15-25(24)30-27)22-6-8-26(28-16-22)32-11-9-31(10-12-32)20(4)33;1-2/h5-8,13-16,30H,9-12H2,1-4H3;1-2H3.
What are the key properties of 1-[4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone;ethane?
1-[4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone;ethane has a molecular weight of 469.63 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone;ethane is sourced from PubChem (CID 164553749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).