2-[[4-[(E)-1,1-difluorobut-2-enyl]phenyl]methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide

C34H35F3N4O3S — CID 162592420

IUPAC2-[[4-[(E)-1,1-difluorobut-2-enyl]phenyl]methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide
SMILESC/C=C/C(F)(F)c1ccc(CN2CCc3[nH]c4ccc(C(=O)NC5CCN(S(=O)(=O)c6ccc(F)cc6)CC5)cc4c3C2)cc1
InChIInChI=1S/C34H35F3N4O3S/c1-2-16-34(36,37)25-6-3-23(4-7-25)21-40-17-15-32-30(22-40)29-20-24(5-12-31(29)39-32)33(42)38-27-13-18-41(19-14-27)45(43,44)28-10-8-26(35)9-11-28/h2-12,16,20,27,39H,13-15,17-19,21-22H2,1H3,(H,38,42)/b16-2+
InChIKeyMMPGYTHGYWHUBB-APQPDGGLSA-N
MW636.74 g/mol
LogP6.12
Rot. Bonds8

About 2-[[4-[(E)-1,1-difluorobut-2-enyl]phenyl]methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide

2-[[4-[(E)-1,1-difluorobut-2-enyl]phenyl]methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide (PubChem CID 162592420) has the molecular formula C34H35F3N4O3S and a molecular weight of 636.74 g/mol. Its IUPAC name is 2-[[4-[(E)-1,1-difluorobut-2-enyl]phenyl]methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide.

Molecular Properties

Compound Name2-[[4-[(E)-1,1-difluorobut-2-enyl]phenyl]methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide
PubChem CID162592420
Molecular FormulaC34H35F3N4O3S
Molecular Weight636.74 g/mol
Exact Mass636.24
IUPAC Name2-[[4-[(E)-1,1-difluorobut-2-enyl]phenyl]methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide
SMILESC/C=C/C(F)(F)c1ccc(CN2CCc3[nH]c4ccc(C(=O)NC5CCN(S(=O)(=O)c6ccc(F)cc6)CC5)cc4c3C2)cc1
InChIInChI=1S/C34H35F3N4O3S/c1-2-16-34(36,37)25-6-3-23(4-7-25)21-40-17-15-32-30(22-40)29-20-24(5-12-31(29)39-32)33(42)38-27-13-18-41(19-14-27)45(43,44)28-10-8-26(35)9-11-28/h2-12,16,20,27,39H,13-15,17-19,21-22H2,1H3,(H,38,42)/b16-2+
InChIKeyMMPGYTHGYWHUBB-APQPDGGLSA-N
XLogP6.12
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.74
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-1,1-difluorobut-2-enyl]phenyl]methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide?
The IUPAC name of 2-[[4-[(E)-1,1-difluorobut-2-enyl]phenyl]methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide (CID 162592420) is 2-[[4-[(E)-1,1-difluorobut-2-enyl]phenyl]methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide.
What is the SMILES notation for 2-[[4-[(E)-1,1-difluorobut-2-enyl]phenyl]methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide?
The canonical SMILES for 2-[[4-[(E)-1,1-difluorobut-2-enyl]phenyl]methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide is C/C=C/C(F)(F)c1ccc(CN2CCc3[nH]c4ccc(C(=O)NC5CCN(S(=O)(=O)c6ccc(F)cc6)CC5)cc4c3C2)cc1.
What is the InChIKey of 2-[[4-[(E)-1,1-difluorobut-2-enyl]phenyl]methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide?
The InChIKey is MMPGYTHGYWHUBB-APQPDGGLSA-N. The full InChI is InChI=1S/C34H35F3N4O3S/c1-2-16-34(36,37)25-6-3-23(4-7-25)21-40-17-15-32-30(22-40)29-20-24(5-12-31(29)39-32)33(42)38-27-13-18-41(19-14-27)45(43,44)28-10-8-26(35)9-11-28/h2-12,16,20,27,39H,13-15,17-19,21-22H2,1H3,(H,38,42)/b16-2+.
What are the key properties of 2-[[4-[(E)-1,1-difluorobut-2-enyl]phenyl]methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide?
2-[[4-[(E)-1,1-difluorobut-2-enyl]phenyl]methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide has a molecular weight of 636.74 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-1,1-difluorobut-2-enyl]phenyl]methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide is sourced from PubChem (CID 162592420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).