1-(1-benzylindol-3-yl)-1-(3-methylphenyl)-6-pyridin-4-ylhexan-3-one;hydrochloride

C33H33ClN2O — CID 157298072

IUPAC1-(1-benzylindol-3-yl)-1-(3-methylphenyl)-6-pyridin-4-ylhexan-3-one;hydrochloride
SMILESCc1cccc(C(CC(=O)CCCc2ccncc2)c2cn(Cc3ccccc3)c3ccccc23)c1.Cl
InChIInChI=1S/C33H32N2O.ClH/c1-25-9-7-13-28(21-25)31(22-29(36)14-8-12-26-17-19-34-20-18-26)32-24-35(23-27-10-3-2-4-11-27)33-16-6-5-15-30(32)33;/h2-7,9-11,13,15-21,24,31H,8,12,14,22-23H2,1H3;1H
InChIKeyCMTPIIIGTDWFKA-UHFFFAOYSA-N
MW509.09 g/mol
LogP7.93
Rot. Bonds10

About 1-(1-benzylindol-3-yl)-1-(3-methylphenyl)-6-pyridin-4-ylhexan-3-one;hydrochloride

1-(1-benzylindol-3-yl)-1-(3-methylphenyl)-6-pyridin-4-ylhexan-3-one;hydrochloride (PubChem CID 157298072) has the molecular formula C33H33ClN2O and a molecular weight of 509.09 g/mol. Its IUPAC name is 1-(1-benzylindol-3-yl)-1-(3-methylphenyl)-6-pyridin-4-ylhexan-3-one;hydrochloride.

Molecular Properties

Compound Name1-(1-benzylindol-3-yl)-1-(3-methylphenyl)-6-pyridin-4-ylhexan-3-one;hydrochloride
PubChem CID157298072
Molecular FormulaC33H33ClN2O
Molecular Weight509.09 g/mol
Exact Mass508.23
IUPAC Name1-(1-benzylindol-3-yl)-1-(3-methylphenyl)-6-pyridin-4-ylhexan-3-one;hydrochloride
SMILESCc1cccc(C(CC(=O)CCCc2ccncc2)c2cn(Cc3ccccc3)c3ccccc23)c1.Cl
InChIInChI=1S/C33H32N2O.ClH/c1-25-9-7-13-28(21-25)31(22-29(36)14-8-12-26-17-19-34-20-18-26)32-24-35(23-27-10-3-2-4-11-27)33-16-6-5-15-30(32)33;/h2-7,9-11,13,15-21,24,31H,8,12,14,22-23H2,1H3;1H
InChIKeyCMTPIIIGTDWFKA-UHFFFAOYSA-N
XLogP7.93
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.09
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-(2-phenylethyl)propanamide
CID 5000823
(3S)-N-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide
CID 92952967
3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-(3-methylphenyl)propanamide
CID 42774906
(3R)-N-[(4-fluorophenyl)methyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide
CID 92957100
3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-piperidin-1-ylpropan-1-one
CID 3980086
(3S)-3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-methylpropyl)propanamide
CID 93114899
(3R)-N-[(2S)-butan-2-yl]-3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide
CID 93114906
(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propan-2-ylpropanamide
CID 93012495
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)propanamide
CID 92957580
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)propanamide
CID 3576257
(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propylpropanamide
CID 92961416
1-(7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)-1-(3-methylphenyl)-6-piperidin-4-ylhexan-3-one
CID 158911627

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylindol-3-yl)-1-(3-methylphenyl)-6-pyridin-4-ylhexan-3-one;hydrochloride?
The IUPAC name of 1-(1-benzylindol-3-yl)-1-(3-methylphenyl)-6-pyridin-4-ylhexan-3-one;hydrochloride (CID 157298072) is 1-(1-benzylindol-3-yl)-1-(3-methylphenyl)-6-pyridin-4-ylhexan-3-one;hydrochloride.
What is the SMILES notation for 1-(1-benzylindol-3-yl)-1-(3-methylphenyl)-6-pyridin-4-ylhexan-3-one;hydrochloride?
The canonical SMILES for 1-(1-benzylindol-3-yl)-1-(3-methylphenyl)-6-pyridin-4-ylhexan-3-one;hydrochloride is Cc1cccc(C(CC(=O)CCCc2ccncc2)c2cn(Cc3ccccc3)c3ccccc23)c1.Cl.
What is the InChIKey of 1-(1-benzylindol-3-yl)-1-(3-methylphenyl)-6-pyridin-4-ylhexan-3-one;hydrochloride?
The InChIKey is CMTPIIIGTDWFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O.ClH/c1-25-9-7-13-28(21-25)31(22-29(36)14-8-12-26-17-19-34-20-18-26)32-24-35(23-27-10-3-2-4-11-27)33-16-6-5-15-30(32)33;/h2-7,9-11,13,15-21,24,31H,8,12,14,22-23H2,1H3;1H.
What are the key properties of 1-(1-benzylindol-3-yl)-1-(3-methylphenyl)-6-pyridin-4-ylhexan-3-one;hydrochloride?
1-(1-benzylindol-3-yl)-1-(3-methylphenyl)-6-pyridin-4-ylhexan-3-one;hydrochloride has a molecular weight of 509.09 g/mol, XLogP of 7.93, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylindol-3-yl)-1-(3-methylphenyl)-6-pyridin-4-ylhexan-3-one;hydrochloride is sourced from PubChem (CID 157298072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).