(E)-6-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methylidenehex-2-enoic acid

C22H27FN2O2 — CID 155062452

IUPAC(E)-6-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methylidenehex-2-enoic acid
SMILESC=C(/C=C/C(=O)O)CC[C@@H]1c2[nH]c3ccccc3c2CCN1CC(C)(C)F
InChIInChI=1S/C22H27FN2O2/c1-15(9-11-20(26)27)8-10-19-21-17(12-13-25(19)14-22(2,3)23)16-6-4-5-7-18(16)24-21/h4-7,9,11,19,24H,1,8,10,12-14H2,2-3H3,(H,26,27)/b11-9+/t19-/m1/s1
InChIKeyQRSFMBSVGAFQTI-SINXNMPMSA-N
MW370.47 g/mol
LogP4.79
Rot. Bonds7

About (E)-6-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methylidenehex-2-enoic acid

(E)-6-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methylidenehex-2-enoic acid (PubChem CID 155062452) has the molecular formula C22H27FN2O2 and a molecular weight of 370.47 g/mol. Its IUPAC name is (E)-6-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methylidenehex-2-enoic acid.

Molecular Properties

Compound Name(E)-6-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methylidenehex-2-enoic acid
PubChem CID155062452
Molecular FormulaC22H27FN2O2
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Name(E)-6-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methylidenehex-2-enoic acid
SMILESC=C(/C=C/C(=O)O)CC[C@@H]1c2[nH]c3ccccc3c2CCN1CC(C)(C)F
InChIInChI=1S/C22H27FN2O2/c1-15(9-11-20(26)27)8-10-19-21-17(12-13-25(19)14-22(2,3)23)16-6-4-5-7-18(16)24-21/h4-7,9,11,19,24H,1,8,10,12-14H2,2-3H3,(H,26,27)/b11-9+/t19-/m1/s1
InChIKeyQRSFMBSVGAFQTI-SINXNMPMSA-N
XLogP4.79
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.79
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E)-6-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]hepta-2,6-dienoic acid
CID 138643233
4-[1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-2-one
CID 23239772
(E)-3-[3,5-difluoro-4-[2-(2-hydroxy-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 166696295
3-(2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)propanoate
CID 172929289
2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid
CID 68562428
2-benzyl-1-(2-phenylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 102237020
methyl (1S)-1-(3-methoxy-3-oxopropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 102517695
(1S)-1-tert-butyl-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 42461383
tert-butyl 3-[1-(2-methoxy-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate
CID 14683692
2-benzyl-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 101495867
(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
2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 130330595

Frequently Asked Questions

What is the IUPAC name of (E)-6-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methylidenehex-2-enoic acid?
The IUPAC name of (E)-6-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methylidenehex-2-enoic acid (CID 155062452) is (E)-6-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methylidenehex-2-enoic acid.
What is the SMILES notation for (E)-6-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methylidenehex-2-enoic acid?
The canonical SMILES for (E)-6-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methylidenehex-2-enoic acid is C=C(/C=C/C(=O)O)CC[C@@H]1c2[nH]c3ccccc3c2CCN1CC(C)(C)F.
What is the InChIKey of (E)-6-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methylidenehex-2-enoic acid?
The InChIKey is QRSFMBSVGAFQTI-SINXNMPMSA-N. The full InChI is InChI=1S/C22H27FN2O2/c1-15(9-11-20(26)27)8-10-19-21-17(12-13-25(19)14-22(2,3)23)16-6-4-5-7-18(16)24-21/h4-7,9,11,19,24H,1,8,10,12-14H2,2-3H3,(H,26,27)/b11-9+/t19-/m1/s1.
What are the key properties of (E)-6-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methylidenehex-2-enoic acid?
(E)-6-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methylidenehex-2-enoic acid has a molecular weight of 370.47 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methylidenehex-2-enoic acid is sourced from PubChem (CID 155062452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).