1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(oxolan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C24H24F2N2O — CID 131980215

IUPAC1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(oxolan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC/C=C/c1cc(F)c(C2c3[nH]c4ccccc4c3CCN2C2CCOC2)c(F)c1
InChIInChI=1S/C24H24F2N2O/c1-2-5-15-12-19(25)22(20(26)13-15)24-23-18(17-6-3-4-7-21(17)27-23)8-10-28(24)16-9-11-29-14-16/h2-7,12-13,16,24,27H,8-11,14H2,1H3/b5-2+
InChIKeyHQPMLPQFXZMIJP-GORDUTHDSA-N
MW394.47 g/mol
LogP5.22
Rot. Bonds3

About 1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(oxolan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(oxolan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 131980215) has the molecular formula C24H24F2N2O and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(oxolan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(oxolan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID131980215
Molecular FormulaC24H24F2N2O
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(oxolan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC/C=C/c1cc(F)c(C2c3[nH]c4ccccc4c3CCN2C2CCOC2)c(F)c1
InChIInChI=1S/C24H24F2N2O/c1-2-5-15-12-19(25)22(20(26)13-15)24-23-18(17-6-3-4-7-21(17)27-23)8-10-28(24)16-9-11-29-14-16/h2-7,12-13,16,24,27H,8-11,14H2,1H3/b5-2+
InChIKeyHQPMLPQFXZMIJP-GORDUTHDSA-N
XLogP5.22
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3,5-difluoro-4-[(1R)-2-[(3R)-oxolan-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 138643385
1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 135230834
(E)-3-[4-[3-ethyl-2-(oxolan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 131979133
3-[3,5-difluoro-4-[(3S)-3-formyl-2-(oxolan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 131965308
3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(oxan-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 175880913
(1R,3R)-2-(cyclobuta-1,2-dien-1-ylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen
CID 145378169
(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
(1R,3R)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-[(3-ethyl-3-fluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 145378165
(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
ethyl (E)-3-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoate
CID 138643029
1-[2,6-difluoro-4-[1-(oxetan-3-yl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 146382453
methyl 4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorobenzoate
CID 164924257

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(oxolan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(oxolan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 131980215) is 1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(oxolan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(oxolan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(oxolan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is C/C=C/c1cc(F)c(C2c3[nH]c4ccccc4c3CCN2C2CCOC2)c(F)c1.
What is the InChIKey of 1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(oxolan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is HQPMLPQFXZMIJP-GORDUTHDSA-N. The full InChI is InChI=1S/C24H24F2N2O/c1-2-5-15-12-19(25)22(20(26)13-15)24-23-18(17-6-3-4-7-21(17)27-23)8-10-28(24)16-9-11-29-14-16/h2-7,12-13,16,24,27H,8-11,14H2,1H3/b5-2+.
What are the key properties of 1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(oxolan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(oxolan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 394.47 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(oxolan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 131980215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).