1-[3-[1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-3-phenylpropan-1-one;1-[3-(1-pentan-3-ylpiperidin-4-yl)-1H-indol-5-yl]butan-1-one

C48H62N4O2 — CID 157346793

IUPAC1-[3-[1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-3-phenylpropan-1-one;1-[3-(1-pentan-3-ylpiperidin-4-yl)-1H-indol-5-yl]butan-1-one
SMILESCC(C)CN1CC=C(c2c[nH]c3ccc(C(=O)CCc4ccccc4)cc23)CC1.CCCC(=O)c1ccc2[nH]cc(C3CCN(C(CC)CC)CC3)c2c1
InChIInChI=1S/C26H30N2O.C22H32N2O/c1-19(2)18-28-14-12-21(13-15-28)24-17-27-25-10-9-22(16-23(24)25)26(29)11-8-20-6-4-3-5-7-20;1-4-7-22(25)17-8-9-21-19(14-17)20(15-23-21)16-10-12-24(13-11-16)18(5-2)6-3/h3-7,9-10,12,16-17,19,27H,8,11,13-15,18H2,1-2H3;8-9,14-16,18,23H,4-7,10-13H2,1-3H3
InChIKeyBHBIFFLAKAQMKC-UHFFFAOYSA-N
MW727.05 g/mol
LogP11.25
Rot. Bonds14

About 1-[3-[1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-3-phenylpropan-1-one;1-[3-(1-pentan-3-ylpiperidin-4-yl)-1H-indol-5-yl]butan-1-one

1-[3-[1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-3-phenylpropan-1-one;1-[3-(1-pentan-3-ylpiperidin-4-yl)-1H-indol-5-yl]butan-1-one (PubChem CID 157346793) has the molecular formula C48H62N4O2 and a molecular weight of 727.05 g/mol. Its IUPAC name is 1-[3-[1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-3-phenylpropan-1-one;1-[3-(1-pentan-3-ylpiperidin-4-yl)-1H-indol-5-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-[1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-3-phenylpropan-1-one;1-[3-(1-pentan-3-ylpiperidin-4-yl)-1H-indol-5-yl]butan-1-one
PubChem CID157346793
Molecular FormulaC48H62N4O2
Molecular Weight727.05 g/mol
Exact Mass726.49
IUPAC Name1-[3-[1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-3-phenylpropan-1-one;1-[3-(1-pentan-3-ylpiperidin-4-yl)-1H-indol-5-yl]butan-1-one
SMILESCC(C)CN1CC=C(c2c[nH]c3ccc(C(=O)CCc4ccccc4)cc23)CC1.CCCC(=O)c1ccc2[nH]cc(C3CCN(C(CC)CC)CC3)c2c1
InChIInChI=1S/C26H30N2O.C22H32N2O/c1-19(2)18-28-14-12-21(13-15-28)24-17-27-25-10-9-22(16-23(24)25)26(29)11-8-20-6-4-3-5-7-20;1-4-7-22(25)17-8-9-21-19(14-17)20(15-23-21)16-10-12-24(13-11-16)18(5-2)6-3/h3-7,9-10,12,16-17,19,27H,8,11,13-15,18H2,1-2H3;8-9,14-16,18,23H,4-7,10-13H2,1-3H3
InChIKeyBHBIFFLAKAQMKC-UHFFFAOYSA-N
XLogP11.25
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.05
LogP ≤ 511.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-[1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-3-phenylpropan-1-one;1-[3-(1-pentan-3-ylpiperidin-4-yl)-1H-indol-5-yl]butan-1-one with MolForge

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Related Compounds

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Indoramin hydrochloride
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CID 9817721
1,1'-(9-(2-((1-Methylethyl)amino)ethyl)-9H-carbazole-3,6-diyl)bis(ethanone)
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Ro 31-8830
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GR 94800
CID 5487475
(S)-1-(2-aza-bicyclo[2.2.2]octan-2-yl)-2-(2-(3,5-dimethylphenyl)-3-(1-(2-(pyridin-4-yl)ethylamino)propan-2-yl)-1H-indol-5-yl)-2-methylpropan-1-one
CID 10231401
Maleimide derivative, 12
CID 44263384
Bisindolylmaleimide III
CID 2398

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-3-phenylpropan-1-one;1-[3-(1-pentan-3-ylpiperidin-4-yl)-1H-indol-5-yl]butan-1-one?
The IUPAC name of 1-[3-[1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-3-phenylpropan-1-one;1-[3-(1-pentan-3-ylpiperidin-4-yl)-1H-indol-5-yl]butan-1-one (CID 157346793) is 1-[3-[1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-3-phenylpropan-1-one;1-[3-(1-pentan-3-ylpiperidin-4-yl)-1H-indol-5-yl]butan-1-one.
What is the SMILES notation for 1-[3-[1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-3-phenylpropan-1-one;1-[3-(1-pentan-3-ylpiperidin-4-yl)-1H-indol-5-yl]butan-1-one?
The canonical SMILES for 1-[3-[1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-3-phenylpropan-1-one;1-[3-(1-pentan-3-ylpiperidin-4-yl)-1H-indol-5-yl]butan-1-one is CC(C)CN1CC=C(c2c[nH]c3ccc(C(=O)CCc4ccccc4)cc23)CC1.CCCC(=O)c1ccc2[nH]cc(C3CCN(C(CC)CC)CC3)c2c1.
What is the InChIKey of 1-[3-[1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-3-phenylpropan-1-one;1-[3-(1-pentan-3-ylpiperidin-4-yl)-1H-indol-5-yl]butan-1-one?
The InChIKey is BHBIFFLAKAQMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O.C22H32N2O/c1-19(2)18-28-14-12-21(13-15-28)24-17-27-25-10-9-22(16-23(24)25)26(29)11-8-20-6-4-3-5-7-20;1-4-7-22(25)17-8-9-21-19(14-17)20(15-23-21)16-10-12-24(13-11-16)18(5-2)6-3/h3-7,9-10,12,16-17,19,27H,8,11,13-15,18H2,1-2H3;8-9,14-16,18,23H,4-7,10-13H2,1-3H3.
What are the key properties of 1-[3-[1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-3-phenylpropan-1-one;1-[3-(1-pentan-3-ylpiperidin-4-yl)-1H-indol-5-yl]butan-1-one?
1-[3-[1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-3-phenylpropan-1-one;1-[3-(1-pentan-3-ylpiperidin-4-yl)-1H-indol-5-yl]butan-1-one has a molecular weight of 727.05 g/mol, XLogP of 11.25, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-yl]-3-phenylpropan-1-one;1-[3-(1-pentan-3-ylpiperidin-4-yl)-1H-indol-5-yl]butan-1-one is sourced from PubChem (CID 157346793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).