2-[6-chloro-3-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-2,3-dihydroindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C28H35ClN4O3 — CID 70639828

IUPAC2-[6-chloro-3-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-2,3-dihydroindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1ccccc1C1CCN(C(=O)C2CN(CC(=O)N3CCN(C)CC3)c3cc(Cl)ccc32)CC1
InChIInChI=1S/C28H35ClN4O3/c1-30-13-15-31(16-14-30)27(34)19-33-18-24(23-8-7-21(29)17-25(23)33)28(35)32-11-9-20(10-12-32)22-5-3-4-6-26(22)36-2/h3-8,17,20,24H,9-16,18-19H2,1-2H3
InChIKeyAFFYAVJAXHWGPA-UHFFFAOYSA-N
MW511.07 g/mol
LogP3.43
Rot. Bonds5

About 2-[6-chloro-3-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-2,3-dihydroindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[6-chloro-3-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-2,3-dihydroindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 70639828) has the molecular formula C28H35ClN4O3 and a molecular weight of 511.07 g/mol. Its IUPAC name is 2-[6-chloro-3-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-2,3-dihydroindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[6-chloro-3-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-2,3-dihydroindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID70639828
Molecular FormulaC28H35ClN4O3
Molecular Weight511.07 g/mol
Exact Mass510.24
IUPAC Name2-[6-chloro-3-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-2,3-dihydroindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1ccccc1C1CCN(C(=O)C2CN(CC(=O)N3CCN(C)CC3)c3cc(Cl)ccc32)CC1
InChIInChI=1S/C28H35ClN4O3/c1-30-13-15-31(16-14-30)27(34)19-33-18-24(23-8-7-21(29)17-25(23)33)28(35)32-11-9-20(10-12-32)22-5-3-4-6-26(22)36-2/h3-8,17,20,24H,9-16,18-19H2,1-2H3
InChIKeyAFFYAVJAXHWGPA-UHFFFAOYSA-N
XLogP3.43
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.07
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-2,3-dihydroindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[6-chloro-3-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-2,3-dihydroindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 70639828) is 2-[6-chloro-3-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-2,3-dihydroindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[6-chloro-3-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-2,3-dihydroindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[6-chloro-3-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-2,3-dihydroindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is COc1ccccc1C1CCN(C(=O)C2CN(CC(=O)N3CCN(C)CC3)c3cc(Cl)ccc32)CC1.
What is the InChIKey of 2-[6-chloro-3-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-2,3-dihydroindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is AFFYAVJAXHWGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O3/c1-30-13-15-31(16-14-30)27(34)19-33-18-24(23-8-7-21(29)17-25(23)33)28(35)32-11-9-20(10-12-32)22-5-3-4-6-26(22)36-2/h3-8,17,20,24H,9-16,18-19H2,1-2H3.
What are the key properties of 2-[6-chloro-3-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-2,3-dihydroindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[6-chloro-3-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-2,3-dihydroindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 511.07 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-2,3-dihydroindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 70639828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).