5-[(1E,6E)-7-[2-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dimethylidenehepta-1,6-dienyl]-1H-indole

C30H28N2O2 — CID 126635867

IUPAC5-[(1E,6E)-7-[2-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dimethylidenehepta-1,6-dienyl]-1H-indole
SMILESC=C(/C=C/c1ccc2[nH]ccc2c1)CC(=C)/C=C/c1ccc(OCc2cccnc2)cc1OC
InChIInChI=1S/C30H28N2O2/c1-22(6-8-24-9-13-29-27(18-24)14-16-32-29)17-23(2)7-10-26-11-12-28(19-30(26)33-3)34-21-25-5-4-15-31-20-25/h4-16,18-20,32H,1-2,17,21H2,3H3/b8-6+,10-7+
InChIKeyONRUCIKDHRHMDH-NBANWCDVSA-N
MW448.57 g/mol
LogP7.38
Rot. Bonds10

About 5-[(1E,6E)-7-[2-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dimethylidenehepta-1,6-dienyl]-1H-indole

5-[(1E,6E)-7-[2-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dimethylidenehepta-1,6-dienyl]-1H-indole (PubChem CID 126635867) has the molecular formula C30H28N2O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 5-[(1E,6E)-7-[2-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dimethylidenehepta-1,6-dienyl]-1H-indole.

Molecular Properties

Compound Name5-[(1E,6E)-7-[2-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dimethylidenehepta-1,6-dienyl]-1H-indole
PubChem CID126635867
Molecular FormulaC30H28N2O2
Molecular Weight448.57 g/mol
Exact Mass448.22
IUPAC Name5-[(1E,6E)-7-[2-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dimethylidenehepta-1,6-dienyl]-1H-indole
SMILESC=C(/C=C/c1ccc2[nH]ccc2c1)CC(=C)/C=C/c1ccc(OCc2cccnc2)cc1OC
InChIInChI=1S/C30H28N2O2/c1-22(6-8-24-9-13-29-27(18-24)14-16-32-29)17-23(2)7-10-26-11-12-28(19-30(26)33-3)34-21-25-5-4-15-31-20-25/h4-16,18-20,32H,1-2,17,21H2,3H3/b8-6+,10-7+
InChIKeyONRUCIKDHRHMDH-NBANWCDVSA-N
XLogP7.38
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-indol-5-yl)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 142718875
(1E,6E)-1-[2-[5-[[4-[(1E,6E)-7-(1H-indol-6-yl)-3,5-dioxohepta-1,6-dienyl]-3-methoxyphenoxy]methyl]-3-pyridinyl]-1H-indol-5-yl]-7-[2-methoxy-4-(pyridin-4-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 126636000
3-[(E)-2-[5-[(E)-2-[2-methoxy-4-(pyridin-3-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-3-yl]ethenyl]-1H-indole
CID 136598168
2-[[4-[(1E,6E)-3,5-dimethylidene-7-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-3-methoxyphenoxy]methyl]pyridine
CID 145263997
3-[(7-methoxynaphthalen-2-yl)oxymethyl]pyridine
CID 166203848
1-(1H-indol-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 142718885
(1E,6E)-7-(1H-indol-3-yl)-1-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-5-methylidenehepta-1,6-dien-3-one
CID 126635711
(E)-1-(2,4-dimethoxyphenyl)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one
CID 52643113
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-enamide
CID 55708144
[2-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methanamine
CID 69143790
1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione
CID 142718843
1,7-bis[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 142718830

Frequently Asked Questions

What is the IUPAC name of 5-[(1E,6E)-7-[2-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dimethylidenehepta-1,6-dienyl]-1H-indole?
The IUPAC name of 5-[(1E,6E)-7-[2-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dimethylidenehepta-1,6-dienyl]-1H-indole (CID 126635867) is 5-[(1E,6E)-7-[2-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dimethylidenehepta-1,6-dienyl]-1H-indole.
What is the SMILES notation for 5-[(1E,6E)-7-[2-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dimethylidenehepta-1,6-dienyl]-1H-indole?
The canonical SMILES for 5-[(1E,6E)-7-[2-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dimethylidenehepta-1,6-dienyl]-1H-indole is C=C(/C=C/c1ccc2[nH]ccc2c1)CC(=C)/C=C/c1ccc(OCc2cccnc2)cc1OC.
What is the InChIKey of 5-[(1E,6E)-7-[2-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dimethylidenehepta-1,6-dienyl]-1H-indole?
The InChIKey is ONRUCIKDHRHMDH-NBANWCDVSA-N. The full InChI is InChI=1S/C30H28N2O2/c1-22(6-8-24-9-13-29-27(18-24)14-16-32-29)17-23(2)7-10-26-11-12-28(19-30(26)33-3)34-21-25-5-4-15-31-20-25/h4-16,18-20,32H,1-2,17,21H2,3H3/b8-6+,10-7+.
What are the key properties of 5-[(1E,6E)-7-[2-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dimethylidenehepta-1,6-dienyl]-1H-indole?
5-[(1E,6E)-7-[2-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dimethylidenehepta-1,6-dienyl]-1H-indole has a molecular weight of 448.57 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,6E)-7-[2-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dimethylidenehepta-1,6-dienyl]-1H-indole is sourced from PubChem (CID 126635867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).