(E)-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-3a,7a-dihydroindol-2-yl]prop-2-enoic acid

C19H18FNO3 — CID 143968603

IUPAC(E)-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-3a,7a-dihydroindol-2-yl]prop-2-enoic acid
SMILESCOC1=CC2C=C(/C=C/C(=O)O)N(Cc3cccc(F)c3)C2C=C1
InChIInChI=1S/C19H18FNO3/c1-24-17-6-7-18-14(11-17)10-16(5-8-19(22)23)21(18)12-13-3-2-4-15(20)9-13/h2-11,14,18H,12H2,1H3,(H,22,23)/b8-5+
InChIKeyZPPGRIGXMGMOGY-VMPITWQZSA-N
MW327.36 g/mol
LogP3.25
Rot. Bonds5

About (E)-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-3a,7a-dihydroindol-2-yl]prop-2-enoic acid

(E)-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-3a,7a-dihydroindol-2-yl]prop-2-enoic acid (PubChem CID 143968603) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is (E)-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-3a,7a-dihydroindol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-3a,7a-dihydroindol-2-yl]prop-2-enoic acid
PubChem CID143968603
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name(E)-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-3a,7a-dihydroindol-2-yl]prop-2-enoic acid
SMILESCOC1=CC2C=C(/C=C/C(=O)O)N(Cc3cccc(F)c3)C2C=C1
InChIInChI=1S/C19H18FNO3/c1-24-17-6-7-18-14(11-17)10-16(5-8-19(22)23)21(18)12-13-3-2-4-15(20)9-13/h2-11,14,18H,12H2,1H3,(H,22,23)/b8-5+
InChIKeyZPPGRIGXMGMOGY-VMPITWQZSA-N
XLogP3.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-Benzyl-12-methyl-11-oxa-7-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8-trien-10-one
CID 10085006
Methyl 1-cyclopropyl-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidenepyridine-3-carboxylate
CID 136447307
methyl 1-[(Z)-1-(4-fluorophenyl)-2-methylbut-1-enyl]-6-methylidenepyridine-3-carboxylate
CID 143868918
(E)-3-[4-methoxy-6-[[(2-methylpropan-2-yl)oxycarbonyl-[(2,3,4-trifluorophenyl)methyl]amino]methyl]cyclohexa-2,4-dien-1-yl]prop-2-enoic acid
CID 145842051
(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 154627592
methyl (E)-3-[1-[(2,4-difluorophenyl)methyl]-4-methyl-4H-pyridin-3-yl]prop-2-enoate
CID 10733367
(E)-4-[1-(2-fluorophenyl)ethyl-methylamino]but-2-enoic acid
CID 62979712
3-[3-Fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908348
3-[2-Fluoro-5-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908377
3-[4-[[Cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76908404
3-[4-[[Butan-2-yl(ethyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76908507
3-[3-Fluoro-4-[[methyl(pentan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908513

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-3a,7a-dihydroindol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-3a,7a-dihydroindol-2-yl]prop-2-enoic acid (CID 143968603) is (E)-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-3a,7a-dihydroindol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-3a,7a-dihydroindol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-3a,7a-dihydroindol-2-yl]prop-2-enoic acid is COC1=CC2C=C(/C=C/C(=O)O)N(Cc3cccc(F)c3)C2C=C1.
What is the InChIKey of (E)-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-3a,7a-dihydroindol-2-yl]prop-2-enoic acid?
The InChIKey is ZPPGRIGXMGMOGY-VMPITWQZSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-24-17-6-7-18-14(11-17)10-16(5-8-19(22)23)21(18)12-13-3-2-4-15(20)9-13/h2-11,14,18H,12H2,1H3,(H,22,23)/b8-5+.
What are the key properties of (E)-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-3a,7a-dihydroindol-2-yl]prop-2-enoic acid?
(E)-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-3a,7a-dihydroindol-2-yl]prop-2-enoic acid has a molecular weight of 327.36 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-3a,7a-dihydroindol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 143968603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).