(1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenyl]hepta-1,6-diene-3,5-dione

C29H32N2O3 — CID 126635765

IUPAC(1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenyl]hepta-1,6-diene-3,5-dione
SMILESCOc1cc(CN2CCC(C)CC2)ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc2cc[nH]c2c1
InChIInChI=1S/C29H32N2O3/c1-21-12-15-31(16-13-21)20-23-4-7-25(29(18-23)34-2)8-10-27(33)19-26(32)9-5-22-3-6-24-11-14-30-28(24)17-22/h3-11,14,17-18,21,30H,12-13,15-16,19-20H2,1-2H3/b9-5+,10-8+
InChIKeyWOUNMQBEOFXQPY-MUDDOMJDSA-N
MW456.59 g/mol
LogP5.66
Rot. Bonds9

About (1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenyl]hepta-1,6-diene-3,5-dione

(1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenyl]hepta-1,6-diene-3,5-dione (PubChem CID 126635765) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is (1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenyl]hepta-1,6-diene-3,5-dione
PubChem CID126635765
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name(1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenyl]hepta-1,6-diene-3,5-dione
SMILESCOc1cc(CN2CCC(C)CC2)ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc2cc[nH]c2c1
InChIInChI=1S/C29H32N2O3/c1-21-12-15-31(16-13-21)20-23-4-7-25(29(18-23)34-2)8-10-27(33)19-26(32)9-5-22-3-6-24-11-14-30-28(24)17-22/h3-11,14,17-18,21,30H,12-13,15-16,19-20H2,1-2H3/b9-5+,10-8+
InChIKeyWOUNMQBEOFXQPY-MUDDOMJDSA-N
XLogP5.66
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(1H-indol-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 142718885
5-[(4-methylpiperidin-1-yl)methyl]-1H-indole
CID 90949338
2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenol
CID 82974482
(1E,6E)-1-[2-chloro-4-(dimethylamino)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione
CID 67106670
1-[(4-hydroperoxy-3-methoxyphenyl)methyl]-4-methylpiperidine
CID 143148512
1-(1H-indol-5-yl)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 142718875
1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione
CID 142718843
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108760817
N-[[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 84745879
3-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76981314
(E)-3-(3,4-dichlorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enamide
CID 108760689
1-(1H-indol-6-yl)-7-(2-phenyl-5-phenylmethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106306

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenyl]hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenyl]hepta-1,6-diene-3,5-dione (CID 126635765) is (1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenyl]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenyl]hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenyl]hepta-1,6-diene-3,5-dione is COc1cc(CN2CCC(C)CC2)ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc2cc[nH]c2c1.
What is the InChIKey of (1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenyl]hepta-1,6-diene-3,5-dione?
The InChIKey is WOUNMQBEOFXQPY-MUDDOMJDSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-21-12-15-31(16-13-21)20-23-4-7-25(29(18-23)34-2)8-10-27(33)19-26(32)9-5-22-3-6-24-11-14-30-28(24)17-22/h3-11,14,17-18,21,30H,12-13,15-16,19-20H2,1-2H3/b9-5+,10-8+.
What are the key properties of (1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenyl]hepta-1,6-diene-3,5-dione?
(1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 456.59 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 126635765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).