5-[(1E,6E)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-1-methylindole

C29H30N2O2 — CID 151886064

IUPAC5-[(1E,6E)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-1-methylindole
SMILESCOc1cc(OCc2ccccn2)ccc1/C=C/CCC/C=C/c1ccc2c(ccn2C)c1
InChIInChI=1S/C29H30N2O2/c1-31-19-17-25-20-23(13-16-28(25)31)10-6-4-3-5-7-11-24-14-15-27(21-29(24)32-2)33-22-26-12-8-9-18-30-26/h6-21H,3-5,22H2,1-2H3/b10-6+,11-7+
InChIKeySPSNZBXJCQUNOX-JMQWPVDRSA-N
MW438.57 g/mol
LogP7.06
Rot. Bonds10

About 5-[(1E,6E)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-1-methylindole

5-[(1E,6E)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-1-methylindole (PubChem CID 151886064) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 5-[(1E,6E)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-1-methylindole.

Molecular Properties

Compound Name5-[(1E,6E)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-1-methylindole
PubChem CID151886064
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name5-[(1E,6E)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-1-methylindole
SMILESCOc1cc(OCc2ccccn2)ccc1/C=C/CCC/C=C/c1ccc2c(ccn2C)c1
InChIInChI=1S/C29H30N2O2/c1-31-19-17-25-20-23(13-16-28(25)31)10-6-4-3-5-7-11-24-14-15-27(21-29(24)32-2)33-22-26-12-8-9-18-30-26/h6-21H,3-5,22H2,1-2H3/b10-6+,11-7+
InChIKeySPSNZBXJCQUNOX-JMQWPVDRSA-N
XLogP7.06
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[(1E,6E)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-1-methylindole with MolForge

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Related Compounds

1-Methyl-2-[5-((S)-1-methyl-pyrrolidin-2-ylmethoxy)-pyridin-3-yl]-1H-indole
CID 44372368
1-Methyl-5-[1-(3,4,5-trimethoxyphenyl)ethyl]indole
CID 52914800
1-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]indole-3-carbonitrile
CID 145980793
(NE)-N-[[1-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]indol-3-yl]methylidene]hydroxylamine
CID 145988046
1-Methyl-5-[(S)-5-(3,4,5-trimethoxy-phenyl)-4,5-dihydro-oxazol-2-yl]-1H-indole
CID 10044425
N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-N-methylchroman-3-amine
CID 11233991
N-[3-(5-Fluoro-1H-indol-3-yl)propyl]-5-methoxy-N-propylchroman-3-amine
CID 11246478
1-Methyl-5-[(Z)-2-(3,4,5-trimethoxy-phenyl)-vinyl]-1H-indole
CID 11255762
N-(cyclopropylmethyl)-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amine
CID 11350339
8-Fluoro-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-N-propylchroman-3-amine
CID 11373342
N-cyclobutyl-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxychroman-3-amine
CID 11463955
N-ethyl-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxychroman-3-amine
CID 11485868

Frequently Asked Questions

What is the IUPAC name of 5-[(1E,6E)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-1-methylindole?
The IUPAC name of 5-[(1E,6E)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-1-methylindole (CID 151886064) is 5-[(1E,6E)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-1-methylindole.
What is the SMILES notation for 5-[(1E,6E)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-1-methylindole?
The canonical SMILES for 5-[(1E,6E)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-1-methylindole is COc1cc(OCc2ccccn2)ccc1/C=C/CCC/C=C/c1ccc2c(ccn2C)c1.
What is the InChIKey of 5-[(1E,6E)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-1-methylindole?
The InChIKey is SPSNZBXJCQUNOX-JMQWPVDRSA-N. The full InChI is InChI=1S/C29H30N2O2/c1-31-19-17-25-20-23(13-16-28(25)31)10-6-4-3-5-7-11-24-14-15-27(21-29(24)32-2)33-22-26-12-8-9-18-30-26/h6-21H,3-5,22H2,1-2H3/b10-6+,11-7+.
What are the key properties of 5-[(1E,6E)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-1-methylindole?
5-[(1E,6E)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-1-methylindole has a molecular weight of 438.57 g/mol, XLogP of 7.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,6E)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-1-methylindole is sourced from PubChem (CID 151886064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).