6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoic acid

C25H27FN2O4 — CID 155181441

IUPAC6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H27FN2O4/c26-20-10-7-18(8-11-20)25(32)28-22-13-9-19-16-17(5-12-21(19)22)6-14-23(29)27-15-3-1-2-4-24(30)31/h5-8,10-12,14,16,22H,1-4,9,13,15H2,(H,27,29)(H,28,32)(H,30,31)/b14-6+
InChIKeyBJGLVHXBNWRUQD-MKMNVTDBSA-N
MW438.50 g/mol
LogP4.02
Rot. Bonds10

About 6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoic acid

6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoic acid (PubChem CID 155181441) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is 6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoic acid
PubChem CID155181441
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H27FN2O4/c26-20-10-7-18(8-11-20)25(32)28-22-13-9-19-16-17(5-12-21(19)22)6-14-23(29)27-15-3-1-2-4-24(30)31/h5-8,10-12,14,16,22H,1-4,9,13,15H2,(H,27,29)(H,28,32)(H,30,31)/b14-6+
InChIKeyBJGLVHXBNWRUQD-MKMNVTDBSA-N
XLogP4.02
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoic acid (CID 155181441) is 6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1.
What is the InChIKey of 6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoic acid?
The InChIKey is BJGLVHXBNWRUQD-MKMNVTDBSA-N. The full InChI is InChI=1S/C25H27FN2O4/c26-20-10-7-18(8-11-20)25(32)28-22-13-9-19-16-17(5-12-21(19)22)6-14-23(29)27-15-3-1-2-4-24(30)31/h5-8,10-12,14,16,22H,1-4,9,13,15H2,(H,27,29)(H,28,32)(H,30,31)/b14-6+.
What are the key properties of 6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoic acid?
6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoic acid has a molecular weight of 438.50 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 155181441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).