N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-fluorobenzamide;ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C37H33BrF2N2O4 — CID 165040110

IUPACN-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-fluorobenzamide;ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1.O=C(NC1CCc2cc(Br)ccc21)c1ccc(F)cc1
InChIInChI=1S/C21H20FNO3.C16H13BrFNO/c1-2-26-20(24)12-4-14-3-10-18-16(13-14)7-11-19(18)23-21(25)15-5-8-17(22)9-6-15;17-12-4-7-14-11(9-12)3-8-15(14)19-16(20)10-1-5-13(18)6-2-10/h3-6,8-10,12-13,19H,2,7,11H2,1H3,(H,23,25);1-2,4-7,9,15H,3,8H2,(H,19,20)/b12-4+;
InChIKeyNZFKOZDCXAMVLQ-AQCBZIOHSA-N
MW687.58 g/mol
LogP7.82
Rot. Bonds7

About N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-fluorobenzamide;ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-fluorobenzamide;ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 165040110) has the molecular formula C37H33BrF2N2O4 and a molecular weight of 687.58 g/mol. Its IUPAC name is N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-fluorobenzamide;ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound NameN-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-fluorobenzamide;ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID165040110
Molecular FormulaC37H33BrF2N2O4
Molecular Weight687.58 g/mol
Exact Mass686.16
IUPAC NameN-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-fluorobenzamide;ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1.O=C(NC1CCc2cc(Br)ccc21)c1ccc(F)cc1
InChIInChI=1S/C21H20FNO3.C16H13BrFNO/c1-2-26-20(24)12-4-14-3-10-18-16(13-14)7-11-19(18)23-21(25)15-5-8-17(22)9-6-15;17-12-4-7-14-11(9-12)3-8-15(14)19-16(20)10-1-5-13(18)6-2-10/h3-6,8-10,12-13,19H,2,7,11H2,1H3,(H,23,25);1-2,4-7,9,15H,3,8H2,(H,19,20)/b12-4+;
InChIKeyNZFKOZDCXAMVLQ-AQCBZIOHSA-N
XLogP7.82
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.58
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-fluorobenzamide;ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-fluorobenzamide;ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-fluorobenzamide;ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 165040110) is N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-fluorobenzamide;ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-fluorobenzamide;ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-fluorobenzamide;ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1.O=C(NC1CCc2cc(Br)ccc21)c1ccc(F)cc1.
What is the InChIKey of N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-fluorobenzamide;ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is NZFKOZDCXAMVLQ-AQCBZIOHSA-N. The full InChI is InChI=1S/C21H20FNO3.C16H13BrFNO/c1-2-26-20(24)12-4-14-3-10-18-16(13-14)7-11-19(18)23-21(25)15-5-8-17(22)9-6-15;17-12-4-7-14-11(9-12)3-8-15(14)19-16(20)10-1-5-13(18)6-2-10/h3-6,8-10,12-13,19H,2,7,11H2,1H3,(H,23,25);1-2,4-7,9,15H,3,8H2,(H,19,20)/b12-4+;.
What are the key properties of N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-fluorobenzamide;ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-fluorobenzamide;ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 687.58 g/mol, XLogP of 7.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-fluorobenzamide;ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 165040110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).