2-chloro-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline;2,2,2-trifluoroacetic acid

C22H23ClF3N3O2 — CID 155553224

IUPAC2-chloro-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline;2,2,2-trifluoroacetic acid
SMILESClc1ccccc1NCCCn1c2c(c3ccccc31)CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22ClN3.C2HF3O2/c21-17-7-2-3-8-18(17)23-11-5-13-24-19-9-4-1-6-15(19)16-10-12-22-14-20(16)24;3-2(4,5)1(6)7/h1-4,6-9,22-23H,5,10-14H2;(H,6,7)
InChIKeyKNSVIBFSMXLYOK-UHFFFAOYSA-N
MW453.89 g/mol
LogP5.08
Rot. Bonds5

About 2-chloro-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline;2,2,2-trifluoroacetic acid

2-chloro-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline;2,2,2-trifluoroacetic acid (PubChem CID 155553224) has the molecular formula C22H23ClF3N3O2 and a molecular weight of 453.89 g/mol. Its IUPAC name is 2-chloro-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-chloro-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline;2,2,2-trifluoroacetic acid
PubChem CID155553224
Molecular FormulaC22H23ClF3N3O2
Molecular Weight453.89 g/mol
Exact Mass453.14
IUPAC Name2-chloro-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline;2,2,2-trifluoroacetic acid
SMILESClc1ccccc1NCCCn1c2c(c3ccccc31)CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22ClN3.C2HF3O2/c21-17-7-2-3-8-18(17)23-11-5-13-24-19-9-4-1-6-15(19)16-10-12-22-14-20(16)24;3-2(4,5)1(6)7/h1-4,6-9,22-23H,5,10-14H2;(H,6,7)
InChIKeyKNSVIBFSMXLYOK-UHFFFAOYSA-N
XLogP5.08
TPSA66.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.89
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-chloro-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline;2,2,2-trifluoroacetic acid (CID 155553224) is 2-chloro-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-chloro-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-chloro-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline;2,2,2-trifluoroacetic acid is Clc1ccccc1NCCCn1c2c(c3ccccc31)CCNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-chloro-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline;2,2,2-trifluoroacetic acid?
The InChIKey is KNSVIBFSMXLYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3.C2HF3O2/c21-17-7-2-3-8-18(17)23-11-5-13-24-19-9-4-1-6-15(19)16-10-12-22-14-20(16)24;3-2(4,5)1(6)7/h1-4,6-9,22-23H,5,10-14H2;(H,6,7).
What are the key properties of 2-chloro-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline;2,2,2-trifluoroacetic acid?
2-chloro-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline;2,2,2-trifluoroacetic acid has a molecular weight of 453.89 g/mol, XLogP of 5.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155553224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).