(1Z,3E)-3-[3-[[2-(6,7-difluoro-1H-indol-3-yl)ethylamino]methyl]phenoxy]hexa-1,3,5-trien-1-amine

C23H23F2N3O — CID 89318595

IUPAC(1Z,3E)-3-[3-[[2-(6,7-difluoro-1H-indol-3-yl)ethylamino]methyl]phenoxy]hexa-1,3,5-trien-1-amine
SMILESC=C/C=C(\C=C/N)Oc1cccc(CNCCc2c[nH]c3c(F)c(F)ccc23)c1
InChIInChI=1S/C23H23F2N3O/c1-2-4-18(9-11-26)29-19-6-3-5-16(13-19)14-27-12-10-17-15-28-23-20(17)7-8-21(24)22(23)25/h2-9,11,13,15,27-28H,1,10,12,14,26H2/b11-9-,18-4+
InChIKeyGEMOGWHAWWNECV-RCLSGBNXSA-N
MW395.45 g/mol
LogP4.70
Rot. Bonds9

About (1Z,3E)-3-[3-[[2-(6,7-difluoro-1H-indol-3-yl)ethylamino]methyl]phenoxy]hexa-1,3,5-trien-1-amine

(1Z,3E)-3-[3-[[2-(6,7-difluoro-1H-indol-3-yl)ethylamino]methyl]phenoxy]hexa-1,3,5-trien-1-amine (PubChem CID 89318595) has the molecular formula C23H23F2N3O and a molecular weight of 395.45 g/mol. Its IUPAC name is (1Z,3E)-3-[3-[[2-(6,7-difluoro-1H-indol-3-yl)ethylamino]methyl]phenoxy]hexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-3-[3-[[2-(6,7-difluoro-1H-indol-3-yl)ethylamino]methyl]phenoxy]hexa-1,3,5-trien-1-amine
PubChem CID89318595
Molecular FormulaC23H23F2N3O
Molecular Weight395.45 g/mol
Exact Mass395.18
IUPAC Name(1Z,3E)-3-[3-[[2-(6,7-difluoro-1H-indol-3-yl)ethylamino]methyl]phenoxy]hexa-1,3,5-trien-1-amine
SMILESC=C/C=C(\C=C/N)Oc1cccc(CNCCc2c[nH]c3c(F)c(F)ccc23)c1
InChIInChI=1S/C23H23F2N3O/c1-2-4-18(9-11-26)29-19-6-3-5-16(13-19)14-27-12-10-17-15-28-23-20(17)7-8-21(24)22(23)25/h2-9,11,13,15,27-28H,1,10,12,14,26H2/b11-9-,18-4+
InChIKeyGEMOGWHAWWNECV-RCLSGBNXSA-N
XLogP4.70
TPSA63.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(6-fluoro-1H-indol-3-yl)-N-[[3-[(E)-2,3,3-trifluoroprop-1-enoxy]phenyl]methyl]ethanamine
CID 131986451
2-(7-fluoro-1H-indol-3-yl)-N-[(3-pyridin-4-ylphenyl)methyl]ethanamine
CID 151189030
3-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]ethylamino]propan-1-ol
CID 167461201
3-[2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-1H-indole-6-carboxylic acid
CID 21071648
3-[[2-(7-ethyl-1H-indol-3-yl)ethylamino]methyl]benzamide
CID 119128960
3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-7-carbonitrile
CID 87916611
2-(1H-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 126477720
2-(1H-indol-3-yl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17295021
ethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 145379953
2-(1H-indol-3-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine
CID 17213616
2-(2-fluorophenyl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine
CID 4718442
3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine
CID 87916629

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-3-[3-[[2-(6,7-difluoro-1H-indol-3-yl)ethylamino]methyl]phenoxy]hexa-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3E)-3-[3-[[2-(6,7-difluoro-1H-indol-3-yl)ethylamino]methyl]phenoxy]hexa-1,3,5-trien-1-amine (CID 89318595) is (1Z,3E)-3-[3-[[2-(6,7-difluoro-1H-indol-3-yl)ethylamino]methyl]phenoxy]hexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3E)-3-[3-[[2-(6,7-difluoro-1H-indol-3-yl)ethylamino]methyl]phenoxy]hexa-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3E)-3-[3-[[2-(6,7-difluoro-1H-indol-3-yl)ethylamino]methyl]phenoxy]hexa-1,3,5-trien-1-amine is C=C/C=C(\C=C/N)Oc1cccc(CNCCc2c[nH]c3c(F)c(F)ccc23)c1.
What is the InChIKey of (1Z,3E)-3-[3-[[2-(6,7-difluoro-1H-indol-3-yl)ethylamino]methyl]phenoxy]hexa-1,3,5-trien-1-amine?
The InChIKey is GEMOGWHAWWNECV-RCLSGBNXSA-N. The full InChI is InChI=1S/C23H23F2N3O/c1-2-4-18(9-11-26)29-19-6-3-5-16(13-19)14-27-12-10-17-15-28-23-20(17)7-8-21(24)22(23)25/h2-9,11,13,15,27-28H,1,10,12,14,26H2/b11-9-,18-4+.
What are the key properties of (1Z,3E)-3-[3-[[2-(6,7-difluoro-1H-indol-3-yl)ethylamino]methyl]phenoxy]hexa-1,3,5-trien-1-amine?
(1Z,3E)-3-[3-[[2-(6,7-difluoro-1H-indol-3-yl)ethylamino]methyl]phenoxy]hexa-1,3,5-trien-1-amine has a molecular weight of 395.45 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-3-[3-[[2-(6,7-difluoro-1H-indol-3-yl)ethylamino]methyl]phenoxy]hexa-1,3,5-trien-1-amine is sourced from PubChem (CID 89318595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).