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

C27H21ClFN5 — CID 118220660

IUPACN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(6-pyridin-4-yl-2-pyridinyl)methyl]-4-pyridinyl]ethenamine
SMILESC=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2cccc(-c3ccncc3)n2)c1
InChIInChI=1S/C27H21ClFN5/c1-17(32-15-20-12-23-24(28)16-33-27(23)14-25(20)29)19-7-10-31-22(11-19)13-21-3-2-4-26(34-21)18-5-8-30-9-6-18/h2-12,14,16,32-33H,1,13,15H2
InChIKeyXTKXCWKPWCDONX-UHFFFAOYSA-N
MW469.95 g/mol
LogP6.16
Rot. Bonds7

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

N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(6-pyridin-4-yl-2-pyridinyl)methyl]-4-pyridinyl]ethenamine (PubChem CID 118220660) has the molecular formula C27H21ClFN5 and a molecular weight of 469.95 g/mol. Its IUPAC name is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(6-pyridin-4-yl-2-pyridinyl)methyl]-4-pyridinyl]ethenamine.

Molecular Properties

Compound NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(6-pyridin-4-yl-2-pyridinyl)methyl]-4-pyridinyl]ethenamine
PubChem CID118220660
Molecular FormulaC27H21ClFN5
Molecular Weight469.95 g/mol
Exact Mass469.15
IUPAC NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(6-pyridin-4-yl-2-pyridinyl)methyl]-4-pyridinyl]ethenamine
SMILESC=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2cccc(-c3ccncc3)n2)c1
InChIInChI=1S/C27H21ClFN5/c1-17(32-15-20-12-23-24(28)16-33-27(23)14-25(20)29)19-7-10-31-22(11-19)13-21-3-2-4-26(34-21)18-5-8-30-9-6-18/h2-12,14,16,32-33H,1,13,15H2
InChIKeyXTKXCWKPWCDONX-UHFFFAOYSA-N
XLogP6.16
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.95
LogP ≤ 56.16
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-[(6-pyridin-4-yl-2-pyridinyl)methyl]-4-pyridinyl]ethenamine?
The IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(6-pyridin-4-yl-2-pyridinyl)methyl]-4-pyridinyl]ethenamine (CID 118220660) is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(6-pyridin-4-yl-2-pyridinyl)methyl]-4-pyridinyl]ethenamine.
What is the SMILES notation for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(6-pyridin-4-yl-2-pyridinyl)methyl]-4-pyridinyl]ethenamine?
The canonical SMILES for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(6-pyridin-4-yl-2-pyridinyl)methyl]-4-pyridinyl]ethenamine is C=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2cccc(-c3ccncc3)n2)c1.
What is the InChIKey of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(6-pyridin-4-yl-2-pyridinyl)methyl]-4-pyridinyl]ethenamine?
The InChIKey is XTKXCWKPWCDONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN5/c1-17(32-15-20-12-23-24(28)16-33-27(23)14-25(20)29)19-7-10-31-22(11-19)13-21-3-2-4-26(34-21)18-5-8-30-9-6-18/h2-12,14,16,32-33H,1,13,15H2.
What are the key properties of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(6-pyridin-4-yl-2-pyridinyl)methyl]-4-pyridinyl]ethenamine?
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-1-[2-[(6-pyridin-4-yl-2-pyridinyl)methyl]-4-pyridinyl]ethenamine has a molecular weight of 469.95 g/mol, XLogP of 6.16, 7 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-[(6-pyridin-4-yl-2-pyridinyl)methyl]-4-pyridinyl]ethenamine is sourced from PubChem (CID 118220660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).