(2E,4E)-5-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-6-methoxy-2-methylhepta-2,4,6-trienamide

C28H31FN4O6 — CID 144795978

IUPAC(2E,4E)-5-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-6-methoxy-2-methylhepta-2,4,6-trienamide
SMILESC=C(OC)/C(=C\C=C(/C)C(=O)NCC(C)(O)c1ccc(OC)c(-c2c[nH]c3c(F)cccc23)n1)OCC(N)=O
InChIInChI=1S/C28H31FN4O6/c1-16(9-10-21(17(2)37-4)39-14-24(30)34)27(35)32-15-28(3,36)23-12-11-22(38-5)26(33-23)19-13-31-25-18(19)7-6-8-20(25)29/h6-13,31,36H,2,14-15H2,1,3-5H3,(H2,30,34)(H,32,35)/b16-9+,21-10+
InChIKeyJUDNGPRRMBNRQK-PGZNPFONSA-N
MW538.58 g/mol
LogP3.19
Rot. Bonds12

About (2E,4E)-5-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-6-methoxy-2-methylhepta-2,4,6-trienamide

(2E,4E)-5-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-6-methoxy-2-methylhepta-2,4,6-trienamide (PubChem CID 144795978) has the molecular formula C28H31FN4O6 and a molecular weight of 538.58 g/mol. Its IUPAC name is (2E,4E)-5-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-6-methoxy-2-methylhepta-2,4,6-trienamide.

Molecular Properties

Compound Name(2E,4E)-5-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-6-methoxy-2-methylhepta-2,4,6-trienamide
PubChem CID144795978
Molecular FormulaC28H31FN4O6
Molecular Weight538.58 g/mol
Exact Mass538.22
IUPAC Name(2E,4E)-5-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-6-methoxy-2-methylhepta-2,4,6-trienamide
SMILESC=C(OC)/C(=C\C=C(/C)C(=O)NCC(C)(O)c1ccc(OC)c(-c2c[nH]c3c(F)cccc23)n1)OCC(N)=O
InChIInChI=1S/C28H31FN4O6/c1-16(9-10-21(17(2)37-4)39-14-24(30)34)27(35)32-15-28(3,36)23-12-11-22(38-5)26(33-23)19-13-31-25-18(19)7-6-8-20(25)29/h6-13,31,36H,2,14-15H2,1,3-5H3,(H2,30,34)(H,32,35)/b16-9+,21-10+
InChIKeyJUDNGPRRMBNRQK-PGZNPFONSA-N
XLogP3.19
TPSA148.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-5-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-6-methoxy-2-methylhepta-2,4,6-trienamide with MolForge

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Related Compounds

1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one
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N-[2-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061868
(4S)-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-4-[5-methoxy-6-(7-methyl-1H-indol-3-yl)-2-pyridinyl]pentan-1-one;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one;(4R)-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one;4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1H-indol-3-yl)-2-pyridinyl]pentan-1-one;(4S)-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1H-indol-3-yl)-2-pyridinyl]pentan-1-one;(4R)-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1H-indol-3-yl)-2-pyridinyl]pentan-1-one
CID 167595758
N-(2-amino-2-methylpropyl)-2-(7-fluoro-1H-indol-3-yl)acetamide
CID 110833834
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
CID 127052440
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(2-fluorophenyl)-2-methylprop-2-enamide
CID 110298659
4-[3,3-dimethyl-7-(7-methyl-1H-indol-3-yl)-2H-furo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one
CID 158718149
1-(7-fluoro-1H-indol-3-yl)-2-methylpropan-2-ol
CID 117197609
4-amino-1-(4-cyclopropyloxy-3-methoxyphenyl)-5-fluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]pentan-1-one;4-amino-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]pentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(7-methyl-1H-indol-3-yl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one
CID 160938242
(Z)-3-(7-fluoro-1H-indol-3-yl)prop-2-enoic acid
CID 83971122
5-(7-fluoro-1H-indol-3-yl)-1,2-oxazol-4-amine
CID 136986148
N-(2-amino-2-methylpropyl)-2-fluoro-6-methoxybenzamide
CID 81483225

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-6-methoxy-2-methylhepta-2,4,6-trienamide?
The IUPAC name of (2E,4E)-5-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-6-methoxy-2-methylhepta-2,4,6-trienamide (CID 144795978) is (2E,4E)-5-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-6-methoxy-2-methylhepta-2,4,6-trienamide.
What is the SMILES notation for (2E,4E)-5-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-6-methoxy-2-methylhepta-2,4,6-trienamide?
The canonical SMILES for (2E,4E)-5-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-6-methoxy-2-methylhepta-2,4,6-trienamide is C=C(OC)/C(=C\C=C(/C)C(=O)NCC(C)(O)c1ccc(OC)c(-c2c[nH]c3c(F)cccc23)n1)OCC(N)=O.
What is the InChIKey of (2E,4E)-5-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-6-methoxy-2-methylhepta-2,4,6-trienamide?
The InChIKey is JUDNGPRRMBNRQK-PGZNPFONSA-N. The full InChI is InChI=1S/C28H31FN4O6/c1-16(9-10-21(17(2)37-4)39-14-24(30)34)27(35)32-15-28(3,36)23-12-11-22(38-5)26(33-23)19-13-31-25-18(19)7-6-8-20(25)29/h6-13,31,36H,2,14-15H2,1,3-5H3,(H2,30,34)(H,32,35)/b16-9+,21-10+.
What are the key properties of (2E,4E)-5-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-6-methoxy-2-methylhepta-2,4,6-trienamide?
(2E,4E)-5-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-6-methoxy-2-methylhepta-2,4,6-trienamide has a molecular weight of 538.58 g/mol, XLogP of 3.19, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-6-methoxy-2-methylhepta-2,4,6-trienamide is sourced from PubChem (CID 144795978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).