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

C23H22F4N2 — CID 135230834

IUPAC1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC/C=C/c1cc(F)c(C2c3[nH]c4ccccc4c3CCN2CC(C)(F)F)c(F)c1
InChIInChI=1S/C23H22F4N2/c1-3-6-14-11-17(24)20(18(25)12-14)22-21-16(9-10-29(22)13-23(2,26)27)15-7-4-5-8-19(15)28-21/h3-8,11-12,22,28H,9-10,13H2,1-2H3/b6-3+
InChIKeyUNBYZLHZGXNYLX-ZZXKWVIFSA-N
MW402.44 g/mol
LogP6.08
Rot. Bonds4

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

1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 135230834) has the molecular formula C23H22F4N2 and a molecular weight of 402.44 g/mol. Its IUPAC name is 1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID135230834
Molecular FormulaC23H22F4N2
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC/C=C/c1cc(F)c(C2c3[nH]c4ccccc4c3CCN2CC(C)(F)F)c(F)c1
InChIInChI=1S/C23H22F4N2/c1-3-6-14-11-17(24)20(18(25)12-14)22-21-16(9-10-29(22)13-23(2,26)27)15-7-4-5-8-19(15)28-21/h3-8,11-12,22,28H,9-10,13H2,1-2H3/b6-3+
InChIKeyUNBYZLHZGXNYLX-ZZXKWVIFSA-N
XLogP6.08
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.44
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[2-(2-hydroxy-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 166696295
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
3-chloro-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]benzaldehyde
CID 135234634
2-[2-[5-[4-[(1R)-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]pentoxy]ethoxy]acetic acid
CID 138726880
(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
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
(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
(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
3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol
CID 134199573
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
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-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 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) is 1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(2,2-difluoropropyl)-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-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is C/C=C/c1cc(F)c(C2c3[nH]c4ccccc4c3CCN2CC(C)(F)F)c(F)c1.
What is the InChIKey of 1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is UNBYZLHZGXNYLX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C23H22F4N2/c1-3-6-14-11-17(24)20(18(25)12-14)22-21-16(9-10-29(22)13-23(2,26)27)15-7-4-5-8-19(15)28-21/h3-8,11-12,22,28H,9-10,13H2,1-2H3/b6-3+.
What are the key properties of 1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 402.44 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 135230834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).