3-ethyl-1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-methylindol-2-one;hydrochloride

C26H31ClFN3O — CID 70286708

IUPAC3-ethyl-1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-methylindol-2-one;hydrochloride
SMILESCCC1(C)C(=O)N(CCN2CCC(c3c[nH]c4cc(F)ccc34)CC2)c2ccccc21.Cl
InChIInChI=1S/C26H30FN3O.ClH/c1-3-26(2)22-6-4-5-7-24(22)30(25(26)31)15-14-29-12-10-18(11-13-29)21-17-28-23-16-19(27)8-9-20(21)23;/h4-9,16-18,28H,3,10-15H2,1-2H3;1H
InChIKeyWMQCQTHNDHLKRH-UHFFFAOYSA-N
MW456.01 g/mol
LogP5.62
Rot. Bonds5

About 3-ethyl-1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-methylindol-2-one;hydrochloride

3-ethyl-1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-methylindol-2-one;hydrochloride (PubChem CID 70286708) has the molecular formula C26H31ClFN3O and a molecular weight of 456.01 g/mol. Its IUPAC name is 3-ethyl-1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-methylindol-2-one;hydrochloride.

Molecular Properties

Compound Name3-ethyl-1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-methylindol-2-one;hydrochloride
PubChem CID70286708
Molecular FormulaC26H31ClFN3O
Molecular Weight456.01 g/mol
Exact Mass455.21
IUPAC Name3-ethyl-1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-methylindol-2-one;hydrochloride
SMILESCCC1(C)C(=O)N(CCN2CCC(c3c[nH]c4cc(F)ccc34)CC2)c2ccccc21.Cl
InChIInChI=1S/C26H30FN3O.ClH/c1-3-26(2)22-6-4-5-7-24(22)30(25(26)31)15-14-29-12-10-18(11-13-29)21-17-28-23-16-19(27)8-9-20(21)23;/h4-9,16-18,28H,3,10-15H2,1-2H3;1H
InChIKeyWMQCQTHNDHLKRH-UHFFFAOYSA-N
XLogP5.62
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.01
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-methylindol-2-one;hydrochloride?
The IUPAC name of 3-ethyl-1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-methylindol-2-one;hydrochloride (CID 70286708) is 3-ethyl-1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-methylindol-2-one;hydrochloride.
What is the SMILES notation for 3-ethyl-1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-methylindol-2-one;hydrochloride?
The canonical SMILES for 3-ethyl-1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-methylindol-2-one;hydrochloride is CCC1(C)C(=O)N(CCN2CCC(c3c[nH]c4cc(F)ccc34)CC2)c2ccccc21.Cl.
What is the InChIKey of 3-ethyl-1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-methylindol-2-one;hydrochloride?
The InChIKey is WMQCQTHNDHLKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O.ClH/c1-3-26(2)22-6-4-5-7-24(22)30(25(26)31)15-14-29-12-10-18(11-13-29)21-17-28-23-16-19(27)8-9-20(21)23;/h4-9,16-18,28H,3,10-15H2,1-2H3;1H.
What are the key properties of 3-ethyl-1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-methylindol-2-one;hydrochloride?
3-ethyl-1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-methylindol-2-one;hydrochloride has a molecular weight of 456.01 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-methylindol-2-one;hydrochloride is sourced from PubChem (CID 70286708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).