methyl 5-(4-aminobenzoyl)-2,3-dihydro-1H-indene-2-carboxylate

C18H17NO3 — CID 23459749

IUPACmethyl 5-(4-aminobenzoyl)-2,3-dihydro-1H-indene-2-carboxylate
SMILESCOC(=O)C1Cc2ccc(C(=O)c3ccc(N)cc3)cc2C1
InChIInChI=1S/C18H17NO3/c1-22-18(21)15-8-12-2-3-13(9-14(12)10-15)17(20)11-4-6-16(19)7-5-11/h2-7,9,15H,8,10,19H2,1H3
InChIKeyQIBSLMQIRSKXMN-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.39
Rot. Bonds3

About methyl 5-(4-aminobenzoyl)-2,3-dihydro-1H-indene-2-carboxylate

methyl 5-(4-aminobenzoyl)-2,3-dihydro-1H-indene-2-carboxylate (PubChem CID 23459749) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 5-(4-aminobenzoyl)-2,3-dihydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-aminobenzoyl)-2,3-dihydro-1H-indene-2-carboxylate
PubChem CID23459749
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Namemethyl 5-(4-aminobenzoyl)-2,3-dihydro-1H-indene-2-carboxylate
SMILESCOC(=O)C1Cc2ccc(C(=O)c3ccc(N)cc3)cc2C1
InChIInChI=1S/C18H17NO3/c1-22-18(21)15-8-12-2-3-13(9-14(12)10-15)17(20)11-4-6-16(19)7-5-11/h2-7,9,15H,8,10,19H2,1H3
InChIKeyQIBSLMQIRSKXMN-UHFFFAOYSA-N
XLogP2.39
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-aminobenzoyl)-2,3-dihydro-1H-indene-2-carboxylate?
The IUPAC name of methyl 5-(4-aminobenzoyl)-2,3-dihydro-1H-indene-2-carboxylate (CID 23459749) is methyl 5-(4-aminobenzoyl)-2,3-dihydro-1H-indene-2-carboxylate.
What is the SMILES notation for methyl 5-(4-aminobenzoyl)-2,3-dihydro-1H-indene-2-carboxylate?
The canonical SMILES for methyl 5-(4-aminobenzoyl)-2,3-dihydro-1H-indene-2-carboxylate is COC(=O)C1Cc2ccc(C(=O)c3ccc(N)cc3)cc2C1.
What is the InChIKey of methyl 5-(4-aminobenzoyl)-2,3-dihydro-1H-indene-2-carboxylate?
The InChIKey is QIBSLMQIRSKXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-22-18(21)15-8-12-2-3-13(9-14(12)10-15)17(20)11-4-6-16(19)7-5-11/h2-7,9,15H,8,10,19H2,1H3.
What are the key properties of methyl 5-(4-aminobenzoyl)-2,3-dihydro-1H-indene-2-carboxylate?
methyl 5-(4-aminobenzoyl)-2,3-dihydro-1H-indene-2-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-aminobenzoyl)-2,3-dihydro-1H-indene-2-carboxylate is sourced from PubChem (CID 23459749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).