[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(cyclopentanecarbonylamino)methyl]benzoate

C25H28N2O4 — CID 86885814

IUPAC[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(cyclopentanecarbonylamino)methyl]benzoate
SMILESCC1Cc2ccccc2N1C(=O)COC(=O)c1ccc(CNC(=O)C2CCCC2)cc1
InChIInChI=1S/C25H28N2O4/c1-17-14-21-8-4-5-9-22(21)27(17)23(28)16-31-25(30)20-12-10-18(11-13-20)15-26-24(29)19-6-2-3-7-19/h4-5,8-13,17,19H,2-3,6-7,14-16H2,1H3,(H,26,29)
InChIKeyICXNQRXHWVUGFZ-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.63
Rot. Bonds6

About [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(cyclopentanecarbonylamino)methyl]benzoate

[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(cyclopentanecarbonylamino)methyl]benzoate (PubChem CID 86885814) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(cyclopentanecarbonylamino)methyl]benzoate.

Molecular Properties

Compound Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(cyclopentanecarbonylamino)methyl]benzoate
PubChem CID86885814
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(cyclopentanecarbonylamino)methyl]benzoate
SMILESCC1Cc2ccccc2N1C(=O)COC(=O)c1ccc(CNC(=O)C2CCCC2)cc1
InChIInChI=1S/C25H28N2O4/c1-17-14-21-8-4-5-9-22(21)27(17)23(28)16-31-25(30)20-12-10-18(11-13-20)15-26-24(29)19-6-2-3-7-19/h4-5,8-13,17,19H,2-3,6-7,14-16H2,1H3,(H,26,29)
InChIKeyICXNQRXHWVUGFZ-UHFFFAOYSA-N
XLogP3.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(cyclopentanecarbonylamino)methyl]benzoate with MolForge

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Related Compounds

[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734834
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734832
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-ethylbenzoate
CID 42962850
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078937
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 7889736
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 2127625
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate
CID 7769267
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4803148
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3,5-difluorobenzoate
CID 7925849
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404784
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 42979614
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 4533666

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(cyclopentanecarbonylamino)methyl]benzoate?
The IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(cyclopentanecarbonylamino)methyl]benzoate (CID 86885814) is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(cyclopentanecarbonylamino)methyl]benzoate.
What is the SMILES notation for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(cyclopentanecarbonylamino)methyl]benzoate?
The canonical SMILES for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(cyclopentanecarbonylamino)methyl]benzoate is CC1Cc2ccccc2N1C(=O)COC(=O)c1ccc(CNC(=O)C2CCCC2)cc1.
What is the InChIKey of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(cyclopentanecarbonylamino)methyl]benzoate?
The InChIKey is ICXNQRXHWVUGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-17-14-21-8-4-5-9-22(21)27(17)23(28)16-31-25(30)20-12-10-18(11-13-20)15-26-24(29)19-6-2-3-7-19/h4-5,8-13,17,19H,2-3,6-7,14-16H2,1H3,(H,26,29).
What are the key properties of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(cyclopentanecarbonylamino)methyl]benzoate?
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(cyclopentanecarbonylamino)methyl]benzoate has a molecular weight of 420.51 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(cyclopentanecarbonylamino)methyl]benzoate is sourced from PubChem (CID 86885814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).