(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid

C26H29F3N2O2 — CID 166635027

IUPAC(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
SMILESC[C@@H]1CC2c3ccccc3N(C)C2[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIInChI=1S/C26H29F3N2O2/c1-15-11-18-17-7-5-6-8-21(17)30(4)24(18)25(31(15)14-26(2,3)29)23-19(27)12-16(13-20(23)28)9-10-22(32)33/h5-10,12-13,15,18,24-25H,11,14H2,1-4H3,(H,32,33)/b10-9+/t15-,18?,24?,25-/m1/s1
InChIKeyGSHNKOVUNZCMJG-PCQHVHAWSA-N
MW458.52 g/mol
LogP5.55
Rot. Bonds5

About (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid

(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (PubChem CID 166635027) has the molecular formula C26H29F3N2O2 and a molecular weight of 458.52 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
PubChem CID166635027
Molecular FormulaC26H29F3N2O2
Molecular Weight458.52 g/mol
Exact Mass458.22
IUPAC Name(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
SMILESC[C@@H]1CC2c3ccccc3N(C)C2[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIInChI=1S/C26H29F3N2O2/c1-15-11-18-17-7-5-6-8-21(17)30(4)24(18)25(31(15)14-26(2,3)29)23-19(27)12-16(13-20(23)28)9-10-22(32)33/h5-10,12-13,15,18,24-25H,11,14H2,1-4H3,(H,32,33)/b10-9+/t15-,18?,24?,25-/m1/s1
InChIKeyGSHNKOVUNZCMJG-PCQHVHAWSA-N
XLogP5.55
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (CID 166635027) is (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is C[C@@H]1CC2c3ccccc3N(C)C2[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.
What is the InChIKey of (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is GSHNKOVUNZCMJG-PCQHVHAWSA-N. The full InChI is InChI=1S/C26H29F3N2O2/c1-15-11-18-17-7-5-6-8-21(17)30(4)24(18)25(31(15)14-26(2,3)29)23-19(27)12-16(13-20(23)28)9-10-22(32)33/h5-10,12-13,15,18,24-25H,11,14H2,1-4H3,(H,32,33)/b10-9+/t15-,18?,24?,25-/m1/s1.
What are the key properties of (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 458.52 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 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)-3,9-dimethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 166635027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).