5,6-dimethoxy-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole

C22H30N4O2 — CID 12746846

IUPAC5,6-dimethoxy-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole
SMILESCOc1cc2c(cc1OC)C(CCN1CCN(c3ccccn3)CC1)C(C)N2
InChIInChI=1S/C22H30N4O2/c1-16-17(18-14-20(27-2)21(28-3)15-19(18)24-16)7-9-25-10-12-26(13-11-25)22-6-4-5-8-23-22/h4-6,8,14-17,24H,7,9-13H2,1-3H3
InChIKeyQEZKOFNXJSCKSG-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.21
Rot. Bonds6

About 5,6-dimethoxy-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole

5,6-dimethoxy-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole (PubChem CID 12746846) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 5,6-dimethoxy-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name5,6-dimethoxy-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole
PubChem CID12746846
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name5,6-dimethoxy-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole
SMILESCOc1cc2c(cc1OC)C(CCN1CCN(c3ccccn3)CC1)C(C)N2
InChIInChI=1S/C22H30N4O2/c1-16-17(18-14-20(27-2)21(28-3)15-19(18)24-16)7-9-25-10-12-26(13-11-25)22-6-4-5-8-23-22/h4-6,8,14-17,24H,7,9-13H2,1-3H3
InChIKeyQEZKOFNXJSCKSG-UHFFFAOYSA-N
XLogP3.21
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,4-dimethoxyphenyl)ethyl]-4-pyridin-2-ylpiperazine
CID 21120027
(2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-4-pyridin-2-ylpiperazine
CID 129361888
bis(1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-pyridin-2-ylpiperazine);hydrate;dihydrochloride
CID 70488030
2-(4-pyridin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride
CID 28078
1-(2-bromoethyl)-4-pyridin-2-ylpiperazine
CID 61288555
1-(4-fluoro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine
CID 133315766
1-pyridin-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 791258
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 10131909
2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine;tetrahydrochloride
CID 23627586
4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]morpholine
CID 13345110
N-(cyclopentylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine
CID 62573579
3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride
CID 13098063

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole?
The IUPAC name of 5,6-dimethoxy-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole (CID 12746846) is 5,6-dimethoxy-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole.
What is the SMILES notation for 5,6-dimethoxy-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole?
The canonical SMILES for 5,6-dimethoxy-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole is COc1cc2c(cc1OC)C(CCN1CCN(c3ccccn3)CC1)C(C)N2.
What is the InChIKey of 5,6-dimethoxy-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole?
The InChIKey is QEZKOFNXJSCKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-16-17(18-14-20(27-2)21(28-3)15-19(18)24-16)7-9-25-10-12-26(13-11-25)22-6-4-5-8-23-22/h4-6,8,14-17,24H,7,9-13H2,1-3H3.
What are the key properties of 5,6-dimethoxy-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole?
5,6-dimethoxy-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole has a molecular weight of 382.51 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole is sourced from PubChem (CID 12746846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).