N-[2-[4-(amino-ethyl-oxo-λ5-iodanyl)-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(6-fluoro-4-methyl-1H-indol-2-yl)ethenamine

C27H29F2IN4O — CID 165395498

IUPACN-[2-[4-(amino-ethyl-oxo-λ5-iodanyl)-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(6-fluoro-4-methyl-1H-indol-2-yl)ethenamine
SMILESC=C(NCCc1cc(I(N)(=O)CC)c(C)c(-c2ccc(F)cc2)n1)c1cc2c(C)cc(F)cc2[nH]1
InChIInChI=1S/C27H29F2IN4O/c1-5-30(31,35)24-14-22(33-27(17(24)3)19-6-8-20(28)9-7-19)10-11-32-18(4)25-15-23-16(2)12-21(29)13-26(23)34-25/h6-9,12-15,32,34H,4-5,10-11H2,1-3H3,(H2,31,35)
InChIKeyIUJSIUKODIGWIV-UHFFFAOYSA-N
MW590.46 g/mol
LogP6.38
Rot. Bonds8

About N-[2-[4-(amino-ethyl-oxo-λ5-iodanyl)-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(6-fluoro-4-methyl-1H-indol-2-yl)ethenamine

N-[2-[4-(amino-ethyl-oxo-λ5-iodanyl)-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(6-fluoro-4-methyl-1H-indol-2-yl)ethenamine (PubChem CID 165395498) has the molecular formula C27H29F2IN4O and a molecular weight of 590.46 g/mol. Its IUPAC name is N-[2-[4-(amino-ethyl-oxo-λ5-iodanyl)-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(6-fluoro-4-methyl-1H-indol-2-yl)ethenamine.

Molecular Properties

Compound NameN-[2-[4-(amino-ethyl-oxo-λ5-iodanyl)-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(6-fluoro-4-methyl-1H-indol-2-yl)ethenamine
PubChem CID165395498
Molecular FormulaC27H29F2IN4O
Molecular Weight590.46 g/mol
Exact Mass590.14
IUPAC NameN-[2-[4-(amino-ethyl-oxo-λ5-iodanyl)-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(6-fluoro-4-methyl-1H-indol-2-yl)ethenamine
SMILESC=C(NCCc1cc(I(N)(=O)CC)c(C)c(-c2ccc(F)cc2)n1)c1cc2c(C)cc(F)cc2[nH]1
InChIInChI=1S/C27H29F2IN4O/c1-5-30(31,35)24-14-22(33-27(17(24)3)19-6-8-20(28)9-7-19)10-11-32-18(4)25-15-23-16(2)12-21(29)13-26(23)34-25/h6-9,12-15,32,34H,4-5,10-11H2,1-3H3,(H2,31,35)
InChIKeyIUJSIUKODIGWIV-UHFFFAOYSA-N
XLogP6.38
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.46
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

CID 165395578
CID 165395578
2-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]acetic acid
CID 75513250
6-fluoro-N-(3-hydroxybutyl)-4-methyl-1H-indole-2-carboxamide
CID 111433448
N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-1-(methylamino)isoquinoline-6-carboxamide;formamide;methane
CID 165395665
ethyl 2-[3-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]phenoxy]acetate
CID 86963712
N-(4-fluorophenyl)-4,6-dimethyl-1H-indole-2-carboxamide
CID 46669157
3-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)-methylamino]-2-methylpropanoic acid
CID 119228024
N-[2-[5-ethyl-6-(4-fluorophenyl)-4-(2-methylbutan-2-yl)-2-pyridinyl]ethyl]-1H-indole-5-carboxamide
CID 165395528
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate
CID 55471213
2-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]-4-methylpentanoic acid
CID 119188123
3-[[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]methyl]-3-hydroxycyclobutane-1-carboxylic acid
CID 166366620
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2,4-dimethylbenzamide
CID 154805699

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(amino-ethyl-oxo-λ5-iodanyl)-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(6-fluoro-4-methyl-1H-indol-2-yl)ethenamine?
The IUPAC name of N-[2-[4-(amino-ethyl-oxo-λ5-iodanyl)-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(6-fluoro-4-methyl-1H-indol-2-yl)ethenamine (CID 165395498) is N-[2-[4-(amino-ethyl-oxo-λ5-iodanyl)-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(6-fluoro-4-methyl-1H-indol-2-yl)ethenamine.
What is the SMILES notation for N-[2-[4-(amino-ethyl-oxo-λ5-iodanyl)-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(6-fluoro-4-methyl-1H-indol-2-yl)ethenamine?
The canonical SMILES for N-[2-[4-(amino-ethyl-oxo-λ5-iodanyl)-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(6-fluoro-4-methyl-1H-indol-2-yl)ethenamine is C=C(NCCc1cc(I(N)(=O)CC)c(C)c(-c2ccc(F)cc2)n1)c1cc2c(C)cc(F)cc2[nH]1.
What is the InChIKey of N-[2-[4-(amino-ethyl-oxo-λ5-iodanyl)-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(6-fluoro-4-methyl-1H-indol-2-yl)ethenamine?
The InChIKey is IUJSIUKODIGWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2IN4O/c1-5-30(31,35)24-14-22(33-27(17(24)3)19-6-8-20(28)9-7-19)10-11-32-18(4)25-15-23-16(2)12-21(29)13-26(23)34-25/h6-9,12-15,32,34H,4-5,10-11H2,1-3H3,(H2,31,35).
What are the key properties of N-[2-[4-(amino-ethyl-oxo-λ5-iodanyl)-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(6-fluoro-4-methyl-1H-indol-2-yl)ethenamine?
N-[2-[4-(amino-ethyl-oxo-λ5-iodanyl)-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(6-fluoro-4-methyl-1H-indol-2-yl)ethenamine has a molecular weight of 590.46 g/mol, XLogP of 6.38, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(amino-ethyl-oxo-λ5-iodanyl)-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(6-fluoro-4-methyl-1H-indol-2-yl)ethenamine is sourced from PubChem (CID 165395498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).