[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate

C19H18BrNO4 — CID 8876083

IUPAC[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)cc1Br
InChIInChI=1S/C19H18BrNO4/c1-24-17-8-6-14(10-16(17)20)19(23)25-11-18(22)21-15-7-5-12-3-2-4-13(12)9-15/h5-10H,2-4,11H2,1H3,(H,21,22)
InChIKeyQRZLVCPMVSMBNT-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.74
Rot. Bonds5

About [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate (PubChem CID 8876083) has the molecular formula C19H18BrNO4 and a molecular weight of 404.26 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
PubChem CID8876083
Molecular FormulaC19H18BrNO4
Molecular Weight404.26 g/mol
Exact Mass403.04
IUPAC Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)cc1Br
InChIInChI=1S/C19H18BrNO4/c1-24-17-8-6-14(10-16(17)20)19(23)25-11-18(22)21-15-7-5-12-3-2-4-13(12)9-15/h5-10H,2-4,11H2,1H3,(H,21,22)
InChIKeyQRZLVCPMVSMBNT-UHFFFAOYSA-N
XLogP3.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2646233
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7210908
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2640532
[2-(4-methoxyanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010530
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 2640652
[2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 7647754
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 16513388
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-ethylbenzoate
CID 7775505
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 4857492
[2-(3,4-diethoxyanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715006
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 7647849
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010553

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate (CID 8876083) is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)cc1Br.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate?
The InChIKey is QRZLVCPMVSMBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO4/c1-24-17-8-6-14(10-16(17)20)19(23)25-11-18(22)21-15-7-5-12-3-2-4-13(12)9-15/h5-10H,2-4,11H2,1H3,(H,21,22).
What are the key properties of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate?
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate has a molecular weight of 404.26 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate is sourced from PubChem (CID 8876083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).