(E)-3-(3,4-dichlorophenyl)-1-[4-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid

C29H30Cl2F3N3O3 — CID 44526839

IUPAC(E)-3-(3,4-dichlorophenyl)-1-[4-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(CCN2CCc3[nH]c4ccccc4c3C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29Cl2N3O.C2HF3O2/c28-23-7-5-20(17-24(23)29)6-8-27(33)32-15-10-19(11-16-32)9-13-31-14-12-26-22(18-31)21-3-1-2-4-25(21)30-26;3-2(4,5)1(6)7/h1-8,17,19,30H,9-16,18H2;(H,6,7)/b8-6+;
InChIKeyFLNNIFOJODTQSS-WVLIHFOGSA-N
MW596.48 g/mol
LogP6.81
Rot. Bonds5

About (E)-3-(3,4-dichlorophenyl)-1-[4-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid

(E)-3-(3,4-dichlorophenyl)-1-[4-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid (PubChem CID 44526839) has the molecular formula C29H30Cl2F3N3O3 and a molecular weight of 596.48 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-1-[4-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-1-[4-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
PubChem CID44526839
Molecular FormulaC29H30Cl2F3N3O3
Molecular Weight596.48 g/mol
Exact Mass595.16
IUPAC Name(E)-3-(3,4-dichlorophenyl)-1-[4-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(CCN2CCc3[nH]c4ccccc4c3C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29Cl2N3O.C2HF3O2/c28-23-7-5-20(17-24(23)29)6-8-27(33)32-15-10-19(11-16-32)9-13-31-14-12-26-22(18-31)21-3-1-2-4-25(21)30-26;3-2(4,5)1(6)7/h1-8,17,19,30H,9-16,18H2;(H,6,7)/b8-6+;
InChIKeyFLNNIFOJODTQSS-WVLIHFOGSA-N
XLogP6.81
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.48
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dichlorophenyl)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 11627840
(3,4-dichlorophenyl)-[4-[[3-(5-fluoro-1H-indol-3-yl)propylamino]methyl]piperidin-1-yl]methanone
CID 168298410
(E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 9849217
(E)-2-(4-(1H-indol-3-yl)piperidin-1-yl)-2-(1-(3-(3,4-dichlorophenyl)acryloyl)piperidin-4-yl)acetic acid
CID 11591956
(E)-N-(5-(4-(1H-indol-3-yl)piperidin-1-yl)pentyl)-3-(3,4-dichlorophenyl)acrylamide
CID 44296087
(E)-3-(3,4-dichlorophenyl)-1-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one
CID 44449030
(E)-3-(3,4-dichlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
CID 130247224
[1-(4-chlorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl](3,4-dichlorophenyl)methanone
CID 3620243
(E)-3-(3,4-Dichloro-phenyl)-N-{4-[4-(1H-indol-3-yl)-piperidin-1-ylmethyl]-cyclohexyl}-acrylamide
CID 9870980
3-[2-(4-Chloro-phenyl)-1H-indol-3-yl]-N,N-dipropyl-acrylamide
CID 10474935
(E)-N-(4-(4-(1H-indol-3-yl)piperidin-1-yl)butyl)-3-(3,4-dichlorophenyl)acrylamide
CID 44296154
(E)-N-(3-(4-(1H-indol-3-yl)piperidin-1-yl)propyl)-3-(3,4-dichlorophenyl)acrylamide
CID 44296155

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid (CID 44526839) is (E)-3-(3,4-dichlorophenyl)-1-[4-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-1-[4-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-1-[4-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid is O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(CCN2CCc3[nH]c4ccccc4c3C2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-1-[4-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is FLNNIFOJODTQSS-WVLIHFOGSA-N. The full InChI is InChI=1S/C27H29Cl2N3O.C2HF3O2/c28-23-7-5-20(17-24(23)29)6-8-27(33)32-15-10-19(11-16-32)9-13-31-14-12-26-22(18-31)21-3-1-2-4-25(21)30-26;3-2(4,5)1(6)7/h1-8,17,19,30H,9-16,18H2;(H,6,7)/b8-6+;.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-1-[4-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?
(E)-3-(3,4-dichlorophenyl)-1-[4-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 596.48 g/mol, XLogP of 6.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-1-[4-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).