(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-hydroxyprop-2-enamide

C25H26F3N3O2 — CID 166635952

IUPAC(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)NO)cc2F)N1CC(C)(C)F
InChIInChI=1S/C25H26F3N3O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(31(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(32)30-33/h4-9,11-12,14,24,29,33H,10,13H2,1-3H3,(H,30,32)/b9-8+/t14-,24-/m1/s1
InChIKeyJGUVUMZMCFCXII-BBNFHIFMSA-N
MW457.50 g/mol
LogP5.05
Rot. Bonds5

About (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 166635952) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID166635952
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)NO)cc2F)N1CC(C)(C)F
InChIInChI=1S/C25H26F3N3O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(31(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(32)30-33/h4-9,11-12,14,24,29,33H,10,13H2,1-3H3,(H,30,32)/b9-8+/t14-,24-/m1/s1
InChIKeyJGUVUMZMCFCXII-BBNFHIFMSA-N
XLogP5.05
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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(E)-3-[4-[(1R,3R)-2-(1-Bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 131979190
2,3,4,9-Tetrahydro-1-(phenylmethyl)-1H-pyrido(3,4-b)indole
CID 71167
N,N-Dimethyl-4-(2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indol-1-yl)benzenamine
CID 201166
Bridged tetracyclic indole
CID 139582020
(~{E})-3-[3,5-bis(fluoranyl)-4-[(1~{R},3~{R})-2-(2-fluoranyl-2-methyl-propyl)-1,3-dimethyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 139582021

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-hydroxyprop-2-enamide (CID 166635952) is (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-hydroxyprop-2-enamide is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)NO)cc2F)N1CC(C)(C)F.
What is the InChIKey of (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is JGUVUMZMCFCXII-BBNFHIFMSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(31(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(32)30-33/h4-9,11-12,14,24,29,33H,10,13H2,1-3H3,(H,30,32)/b9-8+/t14-,24-/m1/s1.
What are the key properties of (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 457.50 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 166635952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).