(1Z)-1-(1H-indol-3-yl)-1-[3-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione

C27H22N2O3 — CID 142769517

IUPAC(1Z)-1-(1H-indol-3-yl)-1-[3-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESC=CC(=O)CC(=O)/C=C(/c1cccc(OCc2ccccn2)c1)c1c[nH]c2ccccc12
InChIInChI=1S/C27H22N2O3/c1-2-21(30)15-22(31)16-25(26-17-29-27-12-4-3-11-24(26)27)19-8-7-10-23(14-19)32-18-20-9-5-6-13-28-20/h2-14,16-17,29H,1,15,18H2/b25-16-
InChIKeyNQIHTVJVCZPCKT-XYGWBWBKSA-N
MW422.48 g/mol
LogP5.29
Rot. Bonds9

About (1Z)-1-(1H-indol-3-yl)-1-[3-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione

(1Z)-1-(1H-indol-3-yl)-1-[3-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione (PubChem CID 142769517) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is (1Z)-1-(1H-indol-3-yl)-1-[3-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1Z)-1-(1H-indol-3-yl)-1-[3-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
PubChem CID142769517
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC Name(1Z)-1-(1H-indol-3-yl)-1-[3-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESC=CC(=O)CC(=O)/C=C(/c1cccc(OCc2ccccn2)c1)c1c[nH]c2ccccc12
InChIInChI=1S/C27H22N2O3/c1-2-21(30)15-22(31)16-25(26-17-29-27-12-4-3-11-24(26)27)19-8-7-10-23(14-19)32-18-20-9-5-6-13-28-20/h2-14,16-17,29H,1,15,18H2/b25-16-
InChIKeyNQIHTVJVCZPCKT-XYGWBWBKSA-N
XLogP5.29
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.29
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

(1E,6E)-7-(1H-indol-3-yl)-1-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-5-methylidenehepta-1,6-dien-3-one
CID 126635711
1-(1H-indol-3-yl)prop-2-en-1-one
CID 15122794
3-[(E)-2-[3-[(E)-2-[3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-5-yl]ethenyl]-1H-indole
CID 136598170
(1E,6E)-1-(1H-indol-3-yl)-7-[3-[[6-[3-[(1E,6E)-7-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-1H-indol-6-yl]-2-pyridinyl]methoxy]phenyl]hepta-1,6-diene-3,5-dione
CID 126635716
3-phenylmethoxy-N-[3-(pyridin-2-ylmethoxy)phenyl]benzamide
CID 33498503
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 110995203
(E)-3-(1H-indol-3-yl)-1-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 171349643
3-(pyridin-2-ylmethoxy)benzenethiol
CID 143173628
3-(pyridin-2-ylmethoxy)benzonitrile
CID 24695986
4-(1H-indol-3-yl)-4-oxo-3-pyridin-3-ylbut-2-enehydrazide
CID 175507037
1H-indol-3-yl(pyridin-2-yl)methanone
CID 3820978
5-oxo-5-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]pent-2-enoic acid
CID 75134507

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(1H-indol-3-yl)-1-[3-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The IUPAC name of (1Z)-1-(1H-indol-3-yl)-1-[3-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione (CID 142769517) is (1Z)-1-(1H-indol-3-yl)-1-[3-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1Z)-1-(1H-indol-3-yl)-1-[3-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1Z)-1-(1H-indol-3-yl)-1-[3-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione is C=CC(=O)CC(=O)/C=C(/c1cccc(OCc2ccccn2)c1)c1c[nH]c2ccccc12.
What is the InChIKey of (1Z)-1-(1H-indol-3-yl)-1-[3-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The InChIKey is NQIHTVJVCZPCKT-XYGWBWBKSA-N. The full InChI is InChI=1S/C27H22N2O3/c1-2-21(30)15-22(31)16-25(26-17-29-27-12-4-3-11-24(26)27)19-8-7-10-23(14-19)32-18-20-9-5-6-13-28-20/h2-14,16-17,29H,1,15,18H2/b25-16-.
What are the key properties of (1Z)-1-(1H-indol-3-yl)-1-[3-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione?
(1Z)-1-(1H-indol-3-yl)-1-[3-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 422.48 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(1H-indol-3-yl)-1-[3-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 142769517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).