(E)-1-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4-methylpent-1-en-3-ol

C30H41F3N2O2 — CID 58928571

IUPAC(E)-1-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4-methylpent-1-en-3-ol
SMILESCC(C)C(O)/C=C/C1(CCN2CC[C@@H]3Cc4[nH]c5ccc(C(F)(F)F)cc5c4[C@H](C)[C@H]3C2)CCOCC1
InChIInChI=1S/C30H41F3N2O2/c1-19(2)27(36)6-8-29(10-14-37-15-11-29)9-13-35-12-7-21-16-26-28(20(3)24(21)18-35)23-17-22(30(31,32)33)4-5-25(23)34-26/h4-6,8,17,19-21,24,27,34,36H,7,9-16,18H2,1-3H3/b8-6+/t20-,21-,24-,27?/m1/s1
InChIKeyBLPJFQQRZXVERW-PDFZLYATSA-N
MW518.66 g/mol
LogP6.54
Rot. Bonds6

About (E)-1-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4-methylpent-1-en-3-ol

(E)-1-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4-methylpent-1-en-3-ol (PubChem CID 58928571) has the molecular formula C30H41F3N2O2 and a molecular weight of 518.66 g/mol. Its IUPAC name is (E)-1-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4-methylpent-1-en-3-ol.

Molecular Properties

Compound Name(E)-1-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4-methylpent-1-en-3-ol
PubChem CID58928571
Molecular FormulaC30H41F3N2O2
Molecular Weight518.66 g/mol
Exact Mass518.31
IUPAC Name(E)-1-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4-methylpent-1-en-3-ol
SMILESCC(C)C(O)/C=C/C1(CCN2CC[C@@H]3Cc4[nH]c5ccc(C(F)(F)F)cc5c4[C@H](C)[C@H]3C2)CCOCC1
InChIInChI=1S/C30H41F3N2O2/c1-19(2)27(36)6-8-29(10-14-37-15-11-29)9-13-35-12-7-21-16-26-28(20(3)24(21)18-35)23-17-22(30(31,32)33)4-5-25(23)34-26/h4-6,8,17,19-21,24,27,34,36H,7,9-16,18H2,1-3H3/b8-6+/t20-,21-,24-,27?/m1/s1
InChIKeyBLPJFQQRZXVERW-PDFZLYATSA-N
XLogP6.54
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4-methylpent-1-en-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4-methylpent-1-en-3-ol?
The IUPAC name of (E)-1-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4-methylpent-1-en-3-ol (CID 58928571) is (E)-1-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4-methylpent-1-en-3-ol.
What is the SMILES notation for (E)-1-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4-methylpent-1-en-3-ol?
The canonical SMILES for (E)-1-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4-methylpent-1-en-3-ol is CC(C)C(O)/C=C/C1(CCN2CC[C@@H]3Cc4[nH]c5ccc(C(F)(F)F)cc5c4[C@H](C)[C@H]3C2)CCOCC1.
What is the InChIKey of (E)-1-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4-methylpent-1-en-3-ol?
The InChIKey is BLPJFQQRZXVERW-PDFZLYATSA-N. The full InChI is InChI=1S/C30H41F3N2O2/c1-19(2)27(36)6-8-29(10-14-37-15-11-29)9-13-35-12-7-21-16-26-28(20(3)24(21)18-35)23-17-22(30(31,32)33)4-5-25(23)34-26/h4-6,8,17,19-21,24,27,34,36H,7,9-16,18H2,1-3H3/b8-6+/t20-,21-,24-,27?/m1/s1.
What are the key properties of (E)-1-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4-methylpent-1-en-3-ol?
(E)-1-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4-methylpent-1-en-3-ol has a molecular weight of 518.66 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4-methylpent-1-en-3-ol is sourced from PubChem (CID 58928571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).