ethyl (E)-3-[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]prop-2-enoate

C29H37F3N2O3 — CID 58928645

IUPACethyl (E)-3-[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]prop-2-enoate
SMILESCCOC(=O)/C=C/C1(CCN2CC[C@@H]3Cc4[nH]c5ccc(C(F)(F)F)cc5c4[C@H](C)[C@H]3C2)CCOCC1
InChIInChI=1S/C29H37F3N2O3/c1-3-37-26(35)6-8-28(10-14-36-15-11-28)9-13-34-12-7-20-16-25-27(19(2)23(20)18-34)22-17-21(29(30,31)32)4-5-24(22)33-25/h4-6,8,17,19-20,23,33H,3,7,9-16,18H2,1-2H3/b8-6+/t19-,20-,23-/m1/s1
InChIKeyKIGQKBAPAZBMNP-JQCKXRDISA-N
MW518.62 g/mol
LogP6.09
Rot. Bonds6

About ethyl (E)-3-[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]prop-2-enoate

ethyl (E)-3-[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]prop-2-enoate (PubChem CID 58928645) has the molecular formula C29H37F3N2O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is ethyl (E)-3-[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]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[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]prop-2-enoate
PubChem CID58928645
Molecular FormulaC29H37F3N2O3
Molecular Weight518.62 g/mol
Exact Mass518.28
IUPAC Nameethyl (E)-3-[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]prop-2-enoate
SMILESCCOC(=O)/C=C/C1(CCN2CC[C@@H]3Cc4[nH]c5ccc(C(F)(F)F)cc5c4[C@H](C)[C@H]3C2)CCOCC1
InChIInChI=1S/C29H37F3N2O3/c1-3-37-26(35)6-8-28(10-14-36-15-11-28)9-13-34-12-7-20-16-25-27(19(2)23(20)18-34)22-17-21(29(30,31)32)4-5-24(22)33-25/h4-6,8,17,19-20,23,33H,3,7,9-16,18H2,1-2H3/b8-6+/t19-,20-,23-/m1/s1
InChIKeyKIGQKBAPAZBMNP-JQCKXRDISA-N
XLogP6.09
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[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]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[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]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[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]prop-2-enoate (CID 58928645) is ethyl (E)-3-[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]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[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]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[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]prop-2-enoate is CCOC(=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 ethyl (E)-3-[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]prop-2-enoate?
The InChIKey is KIGQKBAPAZBMNP-JQCKXRDISA-N. The full InChI is InChI=1S/C29H37F3N2O3/c1-3-37-26(35)6-8-28(10-14-36-15-11-28)9-13-34-12-7-20-16-25-27(19(2)23(20)18-34)22-17-21(29(30,31)32)4-5-24(22)33-25/h4-6,8,17,19-20,23,33H,3,7,9-16,18H2,1-2H3/b8-6+/t19-,20-,23-/m1/s1.
What are the key properties of ethyl (E)-3-[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]prop-2-enoate?
ethyl (E)-3-[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]prop-2-enoate has a molecular weight of 518.62 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[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]prop-2-enoate is sourced from PubChem (CID 58928645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).