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

C26H29FN2O2 — CID 123439303

IUPAC3-[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
SMILESCC(CF)CN1C(c2ccc(C=CC(=O)O)cc2)c2[nH]c3ccccc3c2CC1(C)C
InChIInChI=1S/C26H29FN2O2/c1-17(15-27)16-29-25(19-11-8-18(9-12-19)10-13-23(30)31)24-21(14-26(29,2)3)20-6-4-5-7-22(20)28-24/h4-13,17,25,28H,14-16H2,1-3H3,(H,30,31)
InChIKeyWRHLOSDZEZAYKX-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.60
Rot. Bonds6

About 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

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 (PubChem CID 123439303) has the molecular formula C26H29FN2O2 and a molecular weight of 420.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID123439303
Molecular FormulaC26H29FN2O2
Molecular Weight420.53 g/mol
Exact Mass420.22
IUPAC Name3-[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
SMILESCC(CF)CN1C(c2ccc(C=CC(=O)O)cc2)c2[nH]c3ccccc3c2CC1(C)C
InChIInChI=1S/C26H29FN2O2/c1-17(15-27)16-29-25(19-11-8-18(9-12-19)10-13-23(30)31)24-21(14-26(29,2)3)20-6-4-5-7-22(20)28-24/h4-13,17,25,28H,14-16H2,1-3H3,(H,30,31)
InChIKeyWRHLOSDZEZAYKX-UHFFFAOYSA-N
XLogP5.60
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.60
H-Bond Donors ≤ 52
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-[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-[(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)-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
3-[3,5-difluoro-4-[(1R)-2-(2-fluoro-2-methylpropyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 154057094
(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
(E)-3-[4-[2-(2-bicyclo[2.1.1]hexanylmethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 131979129
(E)-3-[4-[(1R)-6-hydroxy-3,3-dimethyl-2-(2-methylpropyl)-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 127034418
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
(E)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
CID 46227700
(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
(E)-3-[4-[(1S)-2-but-1-en-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 138643377
(E)-3-[4-[(1R,3R)-2-[(2,2-difluoro-1-methylcyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 175076871

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CF)CN1C(c2ccc(C=CC(=O)O)cc2)c2[nH]c3ccccc3c2CC1(C)C.
What is the InChIKey of 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?
The InChIKey is WRHLOSDZEZAYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O2/c1-17(15-27)16-29-25(19-11-8-18(9-12-19)10-13-23(30)31)24-21(14-26(29,2)3)20-6-4-5-7-22(20)28-24/h4-13,17,25,28H,14-16H2,1-3H3,(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 420.53 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123439303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).