N-(3-chloro-4-pyridinyl)-3-methylindol-1-amine;3-ethenyl-N-propyl-N-pyridin-4-ylindol-1-amine;3-(2-fluoro-4-pyridinyl)-2-methylindol-1-amine

C46H43ClFN9 — CID 157478172

IUPACN-(3-chloro-4-pyridinyl)-3-methylindol-1-amine;3-ethenyl-N-propyl-N-pyridin-4-ylindol-1-amine;3-(2-fluoro-4-pyridinyl)-2-methylindol-1-amine
SMILESC=Cc1cn(N(CCC)c2ccncc2)c2ccccc12.Cc1c(-c2ccnc(F)c2)c2ccccc2n1N.Cc1cn(Nc2ccncc2Cl)c2ccccc12
InChIInChI=1S/C18H19N3.C14H12ClN3.C14H12FN3/c1-3-13-20(16-9-11-19-12-10-16)21-14-15(4-2)17-7-5-6-8-18(17)21;1-10-9-18(14-5-3-2-4-11(10)14)17-13-6-7-16-8-12(13)15;1-9-14(10-6-7-17-13(15)8-10)11-4-2-3-5-12(11)18(9)16/h4-12,14H,2-3,13H2,1H3;2-9H,1H3,(H,16,17);2-8H,16H2,1H3
InChIKeyBVVNNNGHRJVYBH-UHFFFAOYSA-N
MW776.36 g/mol
LogP11.10
Rot. Bonds8

About N-(3-chloro-4-pyridinyl)-3-methylindol-1-amine;3-ethenyl-N-propyl-N-pyridin-4-ylindol-1-amine;3-(2-fluoro-4-pyridinyl)-2-methylindol-1-amine

N-(3-chloro-4-pyridinyl)-3-methylindol-1-amine;3-ethenyl-N-propyl-N-pyridin-4-ylindol-1-amine;3-(2-fluoro-4-pyridinyl)-2-methylindol-1-amine (PubChem CID 157478172) has the molecular formula C46H43ClFN9 and a molecular weight of 776.36 g/mol. Its IUPAC name is N-(3-chloro-4-pyridinyl)-3-methylindol-1-amine;3-ethenyl-N-propyl-N-pyridin-4-ylindol-1-amine;3-(2-fluoro-4-pyridinyl)-2-methylindol-1-amine.

Molecular Properties

Compound NameN-(3-chloro-4-pyridinyl)-3-methylindol-1-amine;3-ethenyl-N-propyl-N-pyridin-4-ylindol-1-amine;3-(2-fluoro-4-pyridinyl)-2-methylindol-1-amine
PubChem CID157478172
Molecular FormulaC46H43ClFN9
Molecular Weight776.36 g/mol
Exact Mass775.33
IUPAC NameN-(3-chloro-4-pyridinyl)-3-methylindol-1-amine;3-ethenyl-N-propyl-N-pyridin-4-ylindol-1-amine;3-(2-fluoro-4-pyridinyl)-2-methylindol-1-amine
SMILESC=Cc1cn(N(CCC)c2ccncc2)c2ccccc12.Cc1c(-c2ccnc(F)c2)c2ccccc2n1N.Cc1cn(Nc2ccncc2Cl)c2ccccc12
InChIInChI=1S/C18H19N3.C14H12ClN3.C14H12FN3/c1-3-13-20(16-9-11-19-12-10-16)21-14-15(4-2)17-7-5-6-8-18(17)21;1-10-9-18(14-5-3-2-4-11(10)14)17-13-6-7-16-8-12(13)15;1-9-14(10-6-7-17-13(15)8-10)11-4-2-3-5-12(11)18(9)16/h4-12,14H,2-3,13H2,1H3;2-9H,1H3,(H,16,17);2-8H,16H2,1H3
InChIKeyBVVNNNGHRJVYBH-UHFFFAOYSA-N
XLogP11.10
TPSA94.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.36
LogP ≤ 511.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-(3-chloro-4-pyridinyl)-3-methylindol-1-amine;3-ethenyl-N-propyl-N-pyridin-4-ylindol-1-amine;3-(2-fluoro-4-pyridinyl)-2-methylindol-1-amine with MolForge

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Related Compounds

7-chloro-N-[5-(4-fluorophenyl)-2-methyl-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine
CID 46937456
7-chloro-N-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]quinolin-4-amine
CID 9689233
3-3'-(1H-pyrazole-3,5-diyl)bis(5-chloro-1-methyl-1H-indole)
CID 24779697
3-[[3-(4-Chlorophenyl)-1-phenylpyrazol-4-yl]-(1-ethyl-2-phenylindol-3-yl)methyl]-1-ethyl-2-phenylindole
CID 44419627
3,3'-((4-Chlorophenyl)methylene)bis(1-(perfluoropyridin-4-yl)-1h-indole)
CID 145864641
3,3'-((3-Chlorophenyl)methylene)bis(1-(perfluoropyridin-4-yl)-1h-indole)
CID 145864642
4-(3-chloro-4-fluorophenyl)-3-pyridin-3-yl-1H-pyrazolo[4,3-c]pyridine
CID 132454786
5-[5-chloro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-indazole
CID 73671748
4-(5-chloro-6-fluoro-2-pyridinyl)-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine
CID 90021024
4-(5-chloro-6-fluoro-2-pyridinyl)-6-(5-ethyl-3-pyridinyl)-1H-pyrazolo[4,3-c]pyridine
CID 90021416
5-[(Z)-2-(3-chloro-4-pyridinyl)-1-[6-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-3-pyridinyl]but-1-enyl]-3-fluoro-2H-indazole
CID 118018190
6-Chloro-3-(2-fluoro-4-pyridinyl)-4-methyl-1-tritylpyrazolo[4,3-c]pyridine
CID 118169000

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-pyridinyl)-3-methylindol-1-amine;3-ethenyl-N-propyl-N-pyridin-4-ylindol-1-amine;3-(2-fluoro-4-pyridinyl)-2-methylindol-1-amine?
The IUPAC name of N-(3-chloro-4-pyridinyl)-3-methylindol-1-amine;3-ethenyl-N-propyl-N-pyridin-4-ylindol-1-amine;3-(2-fluoro-4-pyridinyl)-2-methylindol-1-amine (CID 157478172) is N-(3-chloro-4-pyridinyl)-3-methylindol-1-amine;3-ethenyl-N-propyl-N-pyridin-4-ylindol-1-amine;3-(2-fluoro-4-pyridinyl)-2-methylindol-1-amine.
What is the SMILES notation for N-(3-chloro-4-pyridinyl)-3-methylindol-1-amine;3-ethenyl-N-propyl-N-pyridin-4-ylindol-1-amine;3-(2-fluoro-4-pyridinyl)-2-methylindol-1-amine?
The canonical SMILES for N-(3-chloro-4-pyridinyl)-3-methylindol-1-amine;3-ethenyl-N-propyl-N-pyridin-4-ylindol-1-amine;3-(2-fluoro-4-pyridinyl)-2-methylindol-1-amine is C=Cc1cn(N(CCC)c2ccncc2)c2ccccc12.Cc1c(-c2ccnc(F)c2)c2ccccc2n1N.Cc1cn(Nc2ccncc2Cl)c2ccccc12.
What is the InChIKey of N-(3-chloro-4-pyridinyl)-3-methylindol-1-amine;3-ethenyl-N-propyl-N-pyridin-4-ylindol-1-amine;3-(2-fluoro-4-pyridinyl)-2-methylindol-1-amine?
The InChIKey is BVVNNNGHRJVYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3.C14H12ClN3.C14H12FN3/c1-3-13-20(16-9-11-19-12-10-16)21-14-15(4-2)17-7-5-6-8-18(17)21;1-10-9-18(14-5-3-2-4-11(10)14)17-13-6-7-16-8-12(13)15;1-9-14(10-6-7-17-13(15)8-10)11-4-2-3-5-12(11)18(9)16/h4-12,14H,2-3,13H2,1H3;2-9H,1H3,(H,16,17);2-8H,16H2,1H3.
What are the key properties of N-(3-chloro-4-pyridinyl)-3-methylindol-1-amine;3-ethenyl-N-propyl-N-pyridin-4-ylindol-1-amine;3-(2-fluoro-4-pyridinyl)-2-methylindol-1-amine?
N-(3-chloro-4-pyridinyl)-3-methylindol-1-amine;3-ethenyl-N-propyl-N-pyridin-4-ylindol-1-amine;3-(2-fluoro-4-pyridinyl)-2-methylindol-1-amine has a molecular weight of 776.36 g/mol, XLogP of 11.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-pyridinyl)-3-methylindol-1-amine;3-ethenyl-N-propyl-N-pyridin-4-ylindol-1-amine;3-(2-fluoro-4-pyridinyl)-2-methylindol-1-amine is sourced from PubChem (CID 157478172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).