2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1H-indole;ethane

C30H37N5O — CID 164553597

IUPAC2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1H-indole;ethane
SMILESCC.Cc1cc(-c2[nH]c3cc(-c4ccc(N5CCN(C6COC6)CC5)nc4)ccc3c2C)cc(C)n1
InChIInChI=1S/C28H31N5O.C2H6/c1-18-12-23(13-19(2)30-18)28-20(3)25-6-4-21(14-26(25)31-28)22-5-7-27(29-15-22)33-10-8-32(9-11-33)24-16-34-17-24;1-2/h4-7,12-15,24,31H,8-11,16-17H2,1-3H3;1-2H3
InChIKeyPAGPYWNMHXXTJK-UHFFFAOYSA-N
MW483.66 g/mol
LogP5.76
Rot. Bonds4

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

2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1H-indole;ethane (PubChem CID 164553597) has the molecular formula C30H37N5O and a molecular weight of 483.66 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1H-indole;ethane.

Molecular Properties

Compound Name2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1H-indole;ethane
PubChem CID164553597
Molecular FormulaC30H37N5O
Molecular Weight483.66 g/mol
Exact Mass483.30
IUPAC Name2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1H-indole;ethane
SMILESCC.Cc1cc(-c2[nH]c3cc(-c4ccc(N5CCN(C6COC6)CC5)nc4)ccc3c2C)cc(C)n1
InChIInChI=1S/C28H31N5O.C2H6/c1-18-12-23(13-19(2)30-18)28-20(3)25-6-4-21(14-26(25)31-28)22-5-7-27(29-15-22)33-10-8-32(9-11-33)24-16-34-17-24;1-2/h4-7,12-15,24,31H,8-11,16-17H2,1-3H3;1-2H3
InChIKeyPAGPYWNMHXXTJK-UHFFFAOYSA-N
XLogP5.76
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1H-indole;ethane?
The IUPAC name of 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1H-indole;ethane (CID 164553597) is 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1H-indole;ethane.
What is the SMILES notation for 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1H-indole;ethane?
The canonical SMILES for 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1H-indole;ethane is CC.Cc1cc(-c2[nH]c3cc(-c4ccc(N5CCN(C6COC6)CC5)nc4)ccc3c2C)cc(C)n1.
What is the InChIKey of 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1H-indole;ethane?
The InChIKey is PAGPYWNMHXXTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O.C2H6/c1-18-12-23(13-19(2)30-18)28-20(3)25-6-4-21(14-26(25)31-28)22-5-7-27(29-15-22)33-10-8-32(9-11-33)24-16-34-17-24;1-2/h4-7,12-15,24,31H,8-11,16-17H2,1-3H3;1-2H3.
What are the key properties of 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1H-indole;ethane?
2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1H-indole;ethane has a molecular weight of 483.66 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1H-indole;ethane is sourced from PubChem (CID 164553597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).