2-[3-[4-(2,6-dimethoxyphenyl)piperidine-1-carbonyl]indol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C29H36N4O4 — CID 59429618

IUPAC2-[3-[4-(2,6-dimethoxyphenyl)piperidine-1-carbonyl]indol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1cccc(OC)c1C1CCN(C(=O)c2cn(CC(=O)N3CCN(C)CC3)c3ccccc23)CC1
InChIInChI=1S/C29H36N4O4/c1-30-15-17-31(18-16-30)27(34)20-33-19-23(22-7-4-5-8-24(22)33)29(35)32-13-11-21(12-14-32)28-25(36-2)9-6-10-26(28)37-3/h4-10,19,21H,11-18,20H2,1-3H3
InChIKeyIIHYBKLLOVJLEE-UHFFFAOYSA-N
MW504.63 g/mol
LogP3.45
Rot. Bonds6

About 2-[3-[4-(2,6-dimethoxyphenyl)piperidine-1-carbonyl]indol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[3-[4-(2,6-dimethoxyphenyl)piperidine-1-carbonyl]indol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 59429618) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is 2-[3-[4-(2,6-dimethoxyphenyl)piperidine-1-carbonyl]indol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[4-(2,6-dimethoxyphenyl)piperidine-1-carbonyl]indol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID59429618
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Name2-[3-[4-(2,6-dimethoxyphenyl)piperidine-1-carbonyl]indol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1cccc(OC)c1C1CCN(C(=O)c2cn(CC(=O)N3CCN(C)CC3)c3ccccc23)CC1
InChIInChI=1S/C29H36N4O4/c1-30-15-17-31(18-16-30)27(34)20-33-19-23(22-7-4-5-8-24(22)33)29(35)32-13-11-21(12-14-32)28-25(36-2)9-6-10-26(28)37-3/h4-10,19,21H,11-18,20H2,1-3H3
InChIKeyIIHYBKLLOVJLEE-UHFFFAOYSA-N
XLogP3.45
TPSA67.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-[4-(2,6-dimethoxyphenyl)piperidine-1-carbonyl]indol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

(1-benzylindol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 10735404
3-(2-methoxyphenyl)-1-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]propan-1-one
CID 39354592
2-[3-(aminomethyl)indol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 66409685
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-methoxyethyl)indol-3-yl]methanone
CID 71754385
[4-(2-methoxyphenyl)piperazin-1-yl]-(1-methylindol-3-yl)methanone
CID 9034036
2-[3-(cyclohexanecarbonyl)indol-1-yl]-1-pyrrolidin-1-ylethanone
CID 654893
1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid
CID 43825868
1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-3-carbaldehyde
CID 820162
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone
CID 20911116
(1-ethylindol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 51255839
1-[1-(2-methoxyethyl)indole-3-carbonyl]pyrrolidine-3-carboxamide
CID 56819723
2,2-dimethyl-1-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]propan-1-one
CID 1095445

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,6-dimethoxyphenyl)piperidine-1-carbonyl]indol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-[4-(2,6-dimethoxyphenyl)piperidine-1-carbonyl]indol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 59429618) is 2-[3-[4-(2,6-dimethoxyphenyl)piperidine-1-carbonyl]indol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[4-(2,6-dimethoxyphenyl)piperidine-1-carbonyl]indol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-[4-(2,6-dimethoxyphenyl)piperidine-1-carbonyl]indol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is COc1cccc(OC)c1C1CCN(C(=O)c2cn(CC(=O)N3CCN(C)CC3)c3ccccc23)CC1.
What is the InChIKey of 2-[3-[4-(2,6-dimethoxyphenyl)piperidine-1-carbonyl]indol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is IIHYBKLLOVJLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-30-15-17-31(18-16-30)27(34)20-33-19-23(22-7-4-5-8-24(22)33)29(35)32-13-11-21(12-14-32)28-25(36-2)9-6-10-26(28)37-3/h4-10,19,21H,11-18,20H2,1-3H3.
What are the key properties of 2-[3-[4-(2,6-dimethoxyphenyl)piperidine-1-carbonyl]indol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[3-[4-(2,6-dimethoxyphenyl)piperidine-1-carbonyl]indol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 504.63 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,6-dimethoxyphenyl)piperidine-1-carbonyl]indol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 59429618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).