ethyl 1-[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]piperidine-4-carboxylate

C27H29N3O4 — CID 34909592

IUPACethyl 1-[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN2C(=O)c3ccccc3[C@H]2c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C27H29N3O4/c1-3-34-27(33)18-12-14-29(15-13-18)23(31)16-30-25(19-8-4-5-9-20(19)26(30)32)24-17(2)28-22-11-7-6-10-21(22)24/h4-11,18,25,28H,3,12-16H2,1-2H3/t25-/m0/s1
InChIKeyWPGYJQLWAHYJMT-VWLOTQADSA-N
MW459.55 g/mol
LogP3.82
Rot. Bonds5

About ethyl 1-[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]piperidine-4-carboxylate (PubChem CID 34909592) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is ethyl 1-[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]piperidine-4-carboxylate
PubChem CID34909592
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Nameethyl 1-[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN2C(=O)c3ccccc3[C@H]2c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C27H29N3O4/c1-3-34-27(33)18-12-14-29(15-13-18)23(31)16-30-25(19-8-4-5-9-20(19)26(30)32)24-17(2)28-22-11-7-6-10-21(22)24/h4-11,18,25,28H,3,12-16H2,1-2H3/t25-/m0/s1
InChIKeyWPGYJQLWAHYJMT-VWLOTQADSA-N
XLogP3.82
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(3S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 34909602
(3R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 34909603
1-[2-[(1R)-3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetyl]piperidine-4-carboxamide
CID 41002858
(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
CID 28523344
methyl 2-[[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetate
CID 7325251
(3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031637
2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-methylphenyl)acetamide
CID 3895151
3-(2-methyl-1H-indol-3-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-isoindol-1-one
CID 17018854
(3R)-3-(2-methyl-1H-indol-3-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-isoindol-1-one
CID 27866197
N-[3-(diethylamino)propyl]-2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
CID 40975946
N-(1,3-benzodioxol-5-ylmethyl)-2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
CID 41285075
ethyl 1-[2-(2-oxo-1-pyridinyl)acetyl]piperidine-4-carboxylate
CID 78791788

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]piperidine-4-carboxylate (CID 34909592) is ethyl 1-[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CN2C(=O)c3ccccc3[C@H]2c2c(C)[nH]c3ccccc23)CC1.
What is the InChIKey of ethyl 1-[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]piperidine-4-carboxylate?
The InChIKey is WPGYJQLWAHYJMT-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-3-34-27(33)18-12-14-29(15-13-18)23(31)16-30-25(19-8-4-5-9-20(19)26(30)32)24-17(2)28-22-11-7-6-10-21(22)24/h4-11,18,25,28H,3,12-16H2,1-2H3/t25-/m0/s1.
What are the key properties of ethyl 1-[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]piperidine-4-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 34909592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).