[4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methoxyethyl)-7-methylindol-3-yl]methanone;hydrochloride

C26H29ClF3N3O2 — CID 162313067

IUPAC[4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methoxyethyl)-7-methylindol-3-yl]methanone;hydrochloride
SMILESCOCCn1cc(C(=O)N2CC=C(c3cc(CN)ccc3C(F)(F)F)CC2)c2cccc(C)c21.Cl
InChIInChI=1S/C26H28F3N3O2.ClH/c1-17-4-3-5-20-22(16-32(24(17)20)12-13-34-2)25(33)31-10-8-19(9-11-31)21-14-18(15-30)6-7-23(21)26(27,28)29;/h3-8,14,16H,9-13,15,30H2,1-2H3;1H
InChIKeyRKEXXWRFBYBEHF-UHFFFAOYSA-N
MW507.98 g/mol
LogP5.42
Rot. Bonds6

About [4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methoxyethyl)-7-methylindol-3-yl]methanone;hydrochloride

[4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methoxyethyl)-7-methylindol-3-yl]methanone;hydrochloride (PubChem CID 162313067) has the molecular formula C26H29ClF3N3O2 and a molecular weight of 507.98 g/mol. Its IUPAC name is [4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methoxyethyl)-7-methylindol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methoxyethyl)-7-methylindol-3-yl]methanone;hydrochloride
PubChem CID162313067
Molecular FormulaC26H29ClF3N3O2
Molecular Weight507.98 g/mol
Exact Mass507.19
IUPAC Name[4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methoxyethyl)-7-methylindol-3-yl]methanone;hydrochloride
SMILESCOCCn1cc(C(=O)N2CC=C(c3cc(CN)ccc3C(F)(F)F)CC2)c2cccc(C)c21.Cl
InChIInChI=1S/C26H28F3N3O2.ClH/c1-17-4-3-5-20-22(16-32(24(17)20)12-13-34-2)25(33)31-10-8-19(9-11-31)21-14-18(15-30)6-7-23(21)26(27,28)29;/h3-8,14,16H,9-13,15,30H2,1-2H3;1H
InChIKeyRKEXXWRFBYBEHF-UHFFFAOYSA-N
XLogP5.42
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.98
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methoxyethyl)-7-methylindol-3-yl]methanone;hydrochloride?
The IUPAC name of [4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methoxyethyl)-7-methylindol-3-yl]methanone;hydrochloride (CID 162313067) is [4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methoxyethyl)-7-methylindol-3-yl]methanone;hydrochloride.
What is the SMILES notation for [4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methoxyethyl)-7-methylindol-3-yl]methanone;hydrochloride?
The canonical SMILES for [4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methoxyethyl)-7-methylindol-3-yl]methanone;hydrochloride is COCCn1cc(C(=O)N2CC=C(c3cc(CN)ccc3C(F)(F)F)CC2)c2cccc(C)c21.Cl.
What is the InChIKey of [4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methoxyethyl)-7-methylindol-3-yl]methanone;hydrochloride?
The InChIKey is RKEXXWRFBYBEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O2.ClH/c1-17-4-3-5-20-22(16-32(24(17)20)12-13-34-2)25(33)31-10-8-19(9-11-31)21-14-18(15-30)6-7-23(21)26(27,28)29;/h3-8,14,16H,9-13,15,30H2,1-2H3;1H.
What are the key properties of [4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methoxyethyl)-7-methylindol-3-yl]methanone;hydrochloride?
[4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methoxyethyl)-7-methylindol-3-yl]methanone;hydrochloride has a molecular weight of 507.98 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methoxyethyl)-7-methylindol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 162313067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).