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

C26H29FN2O4 — CID 155181440

IUPACmethyl 6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1
InChIInChI=1S/C26H29FN2O4/c1-33-25(31)5-3-2-4-16-28-24(30)15-7-18-6-13-22-20(17-18)10-14-23(22)29-26(32)19-8-11-21(27)12-9-19/h6-9,11-13,15,17,23H,2-5,10,14,16H2,1H3,(H,28,30)(H,29,32)/b15-7+
InChIKeyALIBNHVFKLGBFB-VIZOYTHASA-N
MW452.53 g/mol
LogP4.11
Rot. Bonds10

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

methyl 6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoate (PubChem CID 155181440) has the molecular formula C26H29FN2O4 and a molecular weight of 452.53 g/mol. Its IUPAC name is methyl 6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoate
PubChem CID155181440
Molecular FormulaC26H29FN2O4
Molecular Weight452.53 g/mol
Exact Mass452.21
IUPAC Namemethyl 6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1
InChIInChI=1S/C26H29FN2O4/c1-33-25(31)5-3-2-4-16-28-24(30)15-7-18-6-13-22-20(17-18)10-14-23(22)29-26(32)19-8-11-21(27)12-9-19/h6-9,11-13,15,17,23H,2-5,10,14,16H2,1H3,(H,28,30)(H,29,32)/b15-7+
InChIKeyALIBNHVFKLGBFB-VIZOYTHASA-N
XLogP4.11
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 methyl 6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoate?
The IUPAC name of methyl 6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoate (CID 155181440) is methyl 6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoate is COC(=O)CCCCCNC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoate?
The InChIKey is ALIBNHVFKLGBFB-VIZOYTHASA-N. The full InChI is InChI=1S/C26H29FN2O4/c1-33-25(31)5-3-2-4-16-28-24(30)15-7-18-6-13-22-20(17-18)10-14-23(22)29-26(32)19-8-11-21(27)12-9-19/h6-9,11-13,15,17,23H,2-5,10,14,16H2,1H3,(H,28,30)(H,29,32)/b15-7+.
What are the key properties of methyl 6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoate?
methyl 6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoate has a molecular weight of 452.53 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoate is sourced from PubChem (CID 155181440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).