2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide

C25H34N4O2+2 — CID 9436621

IUPAC2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CC[NH+]([C@H](C)C(=O)N2CCc3ccccc32)CC1
InChIInChI=1S/C25H32N4O2/c1-3-20-8-4-6-10-22(20)26-24(30)18-27-14-16-28(17-15-27)19(2)25(31)29-13-12-21-9-5-7-11-23(21)29/h4-11,19H,3,12-18H2,1-2H3,(H,26,30)/p+2/t19-/m1/s1
InChIKeyBHLMSSBXBONVQV-LJQANCHMSA-P
MW422.57 g/mol
LogP-0.05
Rot. Bonds6

About 2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide

2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 9436621) has the molecular formula C25H34N4O2+2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
PubChem CID9436621
Molecular FormulaC25H34N4O2+2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CC[NH+]([C@H](C)C(=O)N2CCc3ccccc32)CC1
InChIInChI=1S/C25H32N4O2/c1-3-20-8-4-6-10-22(20)26-24(30)18-27-14-16-28(17-15-27)19(2)25(31)29-13-12-21-9-5-7-11-23(21)29/h4-11,19H,3,12-18H2,1-2H3,(H,26,30)/p+2/t19-/m1/s1
InChIKeyBHLMSSBXBONVQV-LJQANCHMSA-P
XLogP-0.05
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-chlorophenyl)-2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
CID 9434400
2-[4-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 11943831
N-(2-ethylphenyl)-2,3-dihydroindole-1-carboxamide
CID 6468642
(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 9443203
(2R)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11943835
N-(2-ethylphenyl)-2-[4-(3-methylbutanoyl)piperazin-1-ium-1-yl]acetamide
CID 9022182
N-(2-ethylphenyl)-2-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]acetamide
CID 8773219
N-(2-ethylphenyl)-2-[4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8795485
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 9267256
(2R)-N-(3-cyanophenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9170643
2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 8773315
N-(2,6-diethylphenyl)-2,3-dihydroindole-1-carboxamide
CID 108991191

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide?
The IUPAC name of 2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide (CID 9436621) is 2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide?
The canonical SMILES for 2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)C[NH+]1CC[NH+]([C@H](C)C(=O)N2CCc3ccccc32)CC1.
What is the InChIKey of 2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide?
The InChIKey is BHLMSSBXBONVQV-LJQANCHMSA-P. The full InChI is InChI=1S/C25H32N4O2/c1-3-20-8-4-6-10-22(20)26-24(30)18-27-14-16-28(17-15-27)19(2)25(31)29-13-12-21-9-5-7-11-23(21)29/h4-11,19H,3,12-18H2,1-2H3,(H,26,30)/p+2/t19-/m1/s1.
What are the key properties of 2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide?
2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 422.57 g/mol, XLogP of -0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 9436621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).