9-chloro-3-methyl-6-[2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole

C22H21ClF3N3 — CID 59368125

IUPAC9-chloro-3-methyl-6-[2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESC=C(Cn1c2c(c3cc(Cl)ccc31)CCN(C)CC2)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H21ClF3N3/c1-14(15-3-6-21(27-12-15)22(24,25)26)13-29-19-5-4-16(23)11-18(19)17-7-9-28(2)10-8-20(17)29/h3-6,11-12H,1,7-10,13H2,2H3
InChIKeyZKTPKSBTAZCEKA-UHFFFAOYSA-N
MW419.88 g/mol
LogP5.45
Rot. Bonds3

About 9-chloro-3-methyl-6-[2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole

9-chloro-3-methyl-6-[2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole (PubChem CID 59368125) has the molecular formula C22H21ClF3N3 and a molecular weight of 419.88 g/mol. Its IUPAC name is 9-chloro-3-methyl-6-[2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name9-chloro-3-methyl-6-[2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole
PubChem CID59368125
Molecular FormulaC22H21ClF3N3
Molecular Weight419.88 g/mol
Exact Mass419.14
IUPAC Name9-chloro-3-methyl-6-[2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESC=C(Cn1c2c(c3cc(Cl)ccc31)CCN(C)CC2)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H21ClF3N3/c1-14(15-3-6-21(27-12-15)22(24,25)26)13-29-19-5-4-16(23)11-18(19)17-7-9-28(2)10-8-20(17)29/h3-6,11-12H,1,7-10,13H2,2H3
InChIKeyZKTPKSBTAZCEKA-UHFFFAOYSA-N
XLogP5.45
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.88
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-3-methyl-6-[2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The IUPAC name of 9-chloro-3-methyl-6-[2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole (CID 59368125) is 9-chloro-3-methyl-6-[2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole.
What is the SMILES notation for 9-chloro-3-methyl-6-[2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The canonical SMILES for 9-chloro-3-methyl-6-[2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole is C=C(Cn1c2c(c3cc(Cl)ccc31)CCN(C)CC2)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 9-chloro-3-methyl-6-[2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The InChIKey is ZKTPKSBTAZCEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3/c1-14(15-3-6-21(27-12-15)22(24,25)26)13-29-19-5-4-16(23)11-18(19)17-7-9-28(2)10-8-20(17)29/h3-6,11-12H,1,7-10,13H2,2H3.
What are the key properties of 9-chloro-3-methyl-6-[2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole?
9-chloro-3-methyl-6-[2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole has a molecular weight of 419.88 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3-methyl-6-[2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole is sourced from PubChem (CID 59368125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).