N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(4-pyridin-3-yloxyphenyl)methyl]-4-pyridinyl]ethenamine

C28H22ClFN4O — CID 118220654

IUPACN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(4-pyridin-3-yloxyphenyl)methyl]-4-pyridinyl]ethenamine
SMILESC=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2ccc(Oc3cccnc3)cc2)c1
InChIInChI=1S/C28H22ClFN4O/c1-18(33-15-21-13-25-26(29)17-34-28(25)14-27(21)30)20-8-10-32-22(12-20)11-19-4-6-23(7-5-19)35-24-3-2-9-31-16-24/h2-10,12-14,16-17,33-34H,1,11,15H2
InChIKeyBLYLBJGALRQQCH-UHFFFAOYSA-N
MW484.96 g/mol
LogP6.89
Rot. Bonds8

About N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(4-pyridin-3-yloxyphenyl)methyl]-4-pyridinyl]ethenamine

N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(4-pyridin-3-yloxyphenyl)methyl]-4-pyridinyl]ethenamine (PubChem CID 118220654) has the molecular formula C28H22ClFN4O and a molecular weight of 484.96 g/mol. Its IUPAC name is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(4-pyridin-3-yloxyphenyl)methyl]-4-pyridinyl]ethenamine.

Molecular Properties

Compound NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(4-pyridin-3-yloxyphenyl)methyl]-4-pyridinyl]ethenamine
PubChem CID118220654
Molecular FormulaC28H22ClFN4O
Molecular Weight484.96 g/mol
Exact Mass484.15
IUPAC NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(4-pyridin-3-yloxyphenyl)methyl]-4-pyridinyl]ethenamine
SMILESC=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2ccc(Oc3cccnc3)cc2)c1
InChIInChI=1S/C28H22ClFN4O/c1-18(33-15-21-13-25-26(29)17-34-28(25)14-27(21)30)20-8-10-32-22(12-20)11-19-4-6-23(7-5-19)35-24-3-2-9-31-16-24/h2-10,12-14,16-17,33-34H,1,11,15H2
InChIKeyBLYLBJGALRQQCH-UHFFFAOYSA-N
XLogP6.89
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.96
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(4-pyridin-3-yloxyphenyl)methyl]-4-pyridinyl]ethenamine?
The IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(4-pyridin-3-yloxyphenyl)methyl]-4-pyridinyl]ethenamine (CID 118220654) is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(4-pyridin-3-yloxyphenyl)methyl]-4-pyridinyl]ethenamine.
What is the SMILES notation for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(4-pyridin-3-yloxyphenyl)methyl]-4-pyridinyl]ethenamine?
The canonical SMILES for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(4-pyridin-3-yloxyphenyl)methyl]-4-pyridinyl]ethenamine is C=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2ccc(Oc3cccnc3)cc2)c1.
What is the InChIKey of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(4-pyridin-3-yloxyphenyl)methyl]-4-pyridinyl]ethenamine?
The InChIKey is BLYLBJGALRQQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4O/c1-18(33-15-21-13-25-26(29)17-34-28(25)14-27(21)30)20-8-10-32-22(12-20)11-19-4-6-23(7-5-19)35-24-3-2-9-31-16-24/h2-10,12-14,16-17,33-34H,1,11,15H2.
What are the key properties of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(4-pyridin-3-yloxyphenyl)methyl]-4-pyridinyl]ethenamine?
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(4-pyridin-3-yloxyphenyl)methyl]-4-pyridinyl]ethenamine has a molecular weight of 484.96 g/mol, XLogP of 6.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(4-pyridin-3-yloxyphenyl)methyl]-4-pyridinyl]ethenamine is sourced from PubChem (CID 118220654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).