6-[[2-[(2R)-4-(2,3-dihydro-1H-inden-5-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one

C24H27N3O3 — CID 58467737

IUPAC6-[[2-[(2R)-4-(2,3-dihydro-1H-inden-5-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one
SMILESC[C@@H]1CN(c2ccc3c(c2)CCC3)CCN1C(=O)CNc1ccc2c(c1)OC(=O)C2
InChIInChI=1S/C24H27N3O3/c1-16-15-26(21-8-6-17-3-2-4-18(17)11-21)9-10-27(16)23(28)14-25-20-7-5-19-12-24(29)30-22(19)13-20/h5-8,11,13,16,25H,2-4,9-10,12,14-15H2,1H3/t16-/m1/s1
InChIKeyYISMHHOASMPCEV-MRXNPFEDSA-N
MW405.50 g/mol
LogP2.79
Rot. Bonds4

About 6-[[2-[(2R)-4-(2,3-dihydro-1H-inden-5-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one

6-[[2-[(2R)-4-(2,3-dihydro-1H-inden-5-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one (PubChem CID 58467737) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 6-[[2-[(2R)-4-(2,3-dihydro-1H-inden-5-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name6-[[2-[(2R)-4-(2,3-dihydro-1H-inden-5-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one
PubChem CID58467737
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name6-[[2-[(2R)-4-(2,3-dihydro-1H-inden-5-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one
SMILESC[C@@H]1CN(c2ccc3c(c2)CCC3)CCN1C(=O)CNc1ccc2c(c1)OC(=O)C2
InChIInChI=1S/C24H27N3O3/c1-16-15-26(21-8-6-17-3-2-4-18(17)11-21)9-10-27(16)23(28)14-25-20-7-5-19-12-24(29)30-22(19)13-20/h5-8,11,13,16,25H,2-4,9-10,12,14-15H2,1H3/t16-/m1/s1
InChIKeyYISMHHOASMPCEV-MRXNPFEDSA-N
XLogP2.79
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

6-[[2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one
CID 58467560
2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58467550
6-[[2-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one
CID 58467381
2-[(2R)-4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58467666
2-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58350736
6-[[2-[(2R)-4-(4-chloro-3,5-difluorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one
CID 58467631
6-[[2-[(2R)-4-(3,5-difluoro-4-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-1H-naphthalen-2-one
CID 58467448
2-(2,3-dihydro-1H-inden-5-ylamino)-1-pyrrolidin-1-ylethanone
CID 28578084
2-[(2R,5R)-4-(4-chloro-3-fluorophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58467791
1-(2,3-dihydro-1H-inden-5-ylamino)propan-2-one
CID 115234414
2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 25196007
2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58350655

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(2R)-4-(2,3-dihydro-1H-inden-5-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one?
The IUPAC name of 6-[[2-[(2R)-4-(2,3-dihydro-1H-inden-5-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one (CID 58467737) is 6-[[2-[(2R)-4-(2,3-dihydro-1H-inden-5-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one.
What is the SMILES notation for 6-[[2-[(2R)-4-(2,3-dihydro-1H-inden-5-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one?
The canonical SMILES for 6-[[2-[(2R)-4-(2,3-dihydro-1H-inden-5-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one is C[C@@H]1CN(c2ccc3c(c2)CCC3)CCN1C(=O)CNc1ccc2c(c1)OC(=O)C2.
What is the InChIKey of 6-[[2-[(2R)-4-(2,3-dihydro-1H-inden-5-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one?
The InChIKey is YISMHHOASMPCEV-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-16-15-26(21-8-6-17-3-2-4-18(17)11-21)9-10-27(16)23(28)14-25-20-7-5-19-12-24(29)30-22(19)13-20/h5-8,11,13,16,25H,2-4,9-10,12,14-15H2,1H3/t16-/m1/s1.
What are the key properties of 6-[[2-[(2R)-4-(2,3-dihydro-1H-inden-5-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one?
6-[[2-[(2R)-4-(2,3-dihydro-1H-inden-5-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one has a molecular weight of 405.50 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(2R)-4-(2,3-dihydro-1H-inden-5-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one is sourced from PubChem (CID 58467737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).