6-[3-(2-iminopropanoyl)-4-methoxyphenyl]-1-(1H-indol-3-yl)-2-methylhexan-3-one

C25H28N2O3 — CID 123620240

IUPAC6-[3-(2-iminopropanoyl)-4-methoxyphenyl]-1-(1H-indol-3-yl)-2-methylhexan-3-one
SMILES[H]/N=C(\C)C(=O)c1cc(CCCC(=O)C(C)Cc2c[nH]c3ccccc23)ccc1OC
InChIInChI=1S/C25H28N2O3/c1-16(13-19-15-27-22-9-5-4-8-20(19)22)23(28)10-6-7-18-11-12-24(30-3)21(14-18)25(29)17(2)26/h4-5,8-9,11-12,14-16,26-27H,6-7,10,13H2,1-3H3/b26-17+
InChIKeyNUPBNKZNGBCDEZ-YZSQISJMSA-N
MW404.51 g/mol
LogP5.17
Rot. Bonds10

About 6-[3-(2-iminopropanoyl)-4-methoxyphenyl]-1-(1H-indol-3-yl)-2-methylhexan-3-one

6-[3-(2-iminopropanoyl)-4-methoxyphenyl]-1-(1H-indol-3-yl)-2-methylhexan-3-one (PubChem CID 123620240) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 6-[3-(2-iminopropanoyl)-4-methoxyphenyl]-1-(1H-indol-3-yl)-2-methylhexan-3-one.

Molecular Properties

Compound Name6-[3-(2-iminopropanoyl)-4-methoxyphenyl]-1-(1H-indol-3-yl)-2-methylhexan-3-one
PubChem CID123620240
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name6-[3-(2-iminopropanoyl)-4-methoxyphenyl]-1-(1H-indol-3-yl)-2-methylhexan-3-one
SMILES[H]/N=C(\C)C(=O)c1cc(CCCC(=O)C(C)Cc2c[nH]c3ccccc23)ccc1OC
InChIInChI=1S/C25H28N2O3/c1-16(13-19-15-27-22-9-5-4-8-20(19)22)23(28)10-6-7-18-11-12-24(30-3)21(14-18)25(29)17(2)26/h4-5,8-9,11-12,14-16,26-27H,6-7,10,13H2,1-3H3/b26-17+
InChIKeyNUPBNKZNGBCDEZ-YZSQISJMSA-N
XLogP5.17
TPSA83.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-iminopropanoyl)-4-methoxyphenyl]-1-(1H-indol-3-yl)-2-methylhexan-3-one?
The IUPAC name of 6-[3-(2-iminopropanoyl)-4-methoxyphenyl]-1-(1H-indol-3-yl)-2-methylhexan-3-one (CID 123620240) is 6-[3-(2-iminopropanoyl)-4-methoxyphenyl]-1-(1H-indol-3-yl)-2-methylhexan-3-one.
What is the SMILES notation for 6-[3-(2-iminopropanoyl)-4-methoxyphenyl]-1-(1H-indol-3-yl)-2-methylhexan-3-one?
The canonical SMILES for 6-[3-(2-iminopropanoyl)-4-methoxyphenyl]-1-(1H-indol-3-yl)-2-methylhexan-3-one is [H]/N=C(\C)C(=O)c1cc(CCCC(=O)C(C)Cc2c[nH]c3ccccc23)ccc1OC.
What is the InChIKey of 6-[3-(2-iminopropanoyl)-4-methoxyphenyl]-1-(1H-indol-3-yl)-2-methylhexan-3-one?
The InChIKey is NUPBNKZNGBCDEZ-YZSQISJMSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-16(13-19-15-27-22-9-5-4-8-20(19)22)23(28)10-6-7-18-11-12-24(30-3)21(14-18)25(29)17(2)26/h4-5,8-9,11-12,14-16,26-27H,6-7,10,13H2,1-3H3/b26-17+.
What are the key properties of 6-[3-(2-iminopropanoyl)-4-methoxyphenyl]-1-(1H-indol-3-yl)-2-methylhexan-3-one?
6-[3-(2-iminopropanoyl)-4-methoxyphenyl]-1-(1H-indol-3-yl)-2-methylhexan-3-one has a molecular weight of 404.51 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-iminopropanoyl)-4-methoxyphenyl]-1-(1H-indol-3-yl)-2-methylhexan-3-one is sourced from PubChem (CID 123620240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).