(E)-4-[4-[2-(3-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one

C26H29FN2O — CID 123664768

IUPAC(E)-4-[4-[2-(3-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(C2c3[nH]c4ccccc4c3CC(C)N2CC(C)CF)cc1
InChIInChI=1S/C26H29FN2O/c1-17(15-27)16-29-18(2)14-23-22-6-4-5-7-24(22)28-25(23)26(29)21-12-10-20(11-13-21)9-8-19(3)30/h4-13,17-18,26,28H,14-16H2,1-3H3/b9-8+
InChIKeyGZXVYWLFGQICBG-CMDGGOBGSA-N
MW404.53 g/mol
LogP5.71
Rot. Bonds6

About (E)-4-[4-[2-(3-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one

(E)-4-[4-[2-(3-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one (PubChem CID 123664768) has the molecular formula C26H29FN2O and a molecular weight of 404.53 g/mol. Its IUPAC name is (E)-4-[4-[2-(3-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-[2-(3-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one
PubChem CID123664768
Molecular FormulaC26H29FN2O
Molecular Weight404.53 g/mol
Exact Mass404.23
IUPAC Name(E)-4-[4-[2-(3-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(C2c3[nH]c4ccccc4c3CC(C)N2CC(C)CF)cc1
InChIInChI=1S/C26H29FN2O/c1-17(15-27)16-29-18(2)14-23-22-6-4-5-7-24(22)28-25(23)26(29)21-12-10-20(11-13-21)9-8-19(3)30/h4-13,17-18,26,28H,14-16H2,1-3H3/b9-8+
InChIKeyGZXVYWLFGQICBG-CMDGGOBGSA-N
XLogP5.71
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(1R,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 86342651
(E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylprop-2-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 138392461
methyl 3-[4-(3-methyl-2-prop-2-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]prop-2-enoate
CID 123915473
3-[4-[2-(3-fluoro-2-methylpropyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 123439303
(E)-4-[3,5-difluoro-4-[6-fluoro-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one
CID 158777831
(E)-4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methylphenyl]but-3-en-2-one
CID 158318589
(E)-3-[3-fluoro-4-[2-[(2S)-3-fluoro-2-methylpropyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 86342656
(E)-3-[4-[(1R,3R)-2-(cyclobutylmethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]prop-2-enoic acid
CID 175071762
(E)-3-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 130330739
(E)-3-[5-fluoro-6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]prop-2-enoic acid
CID 166630318
(E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[(1-methylcyclopropyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 130330738
2-fluoro-1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 139446534

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[2-(3-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[4-[2-(3-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one (CID 123664768) is (E)-4-[4-[2-(3-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-[2-(3-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[4-[2-(3-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one is CC(=O)/C=C/c1ccc(C2c3[nH]c4ccccc4c3CC(C)N2CC(C)CF)cc1.
What is the InChIKey of (E)-4-[4-[2-(3-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one?
The InChIKey is GZXVYWLFGQICBG-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H29FN2O/c1-17(15-27)16-29-18(2)14-23-22-6-4-5-7-24(22)28-25(23)26(29)21-12-10-20(11-13-21)9-8-19(3)30/h4-13,17-18,26,28H,14-16H2,1-3H3/b9-8+.
What are the key properties of (E)-4-[4-[2-(3-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one?
(E)-4-[4-[2-(3-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one has a molecular weight of 404.53 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[2-(3-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 123664768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).