1-cyclohexyl-N-[[6-fluoro-1-[2-(3-methoxyphenyl)-4-pyridinyl]indol-3-yl]methyl]methanamine

C28H30FN3O — CID 129318960

IUPAC1-cyclohexyl-N-[[6-fluoro-1-[2-(3-methoxyphenyl)-4-pyridinyl]indol-3-yl]methyl]methanamine
SMILESCOc1cccc(-c2cc(-n3cc(CNCC4CCCCC4)c4ccc(F)cc43)ccn2)c1
InChIInChI=1S/C28H30FN3O/c1-33-25-9-5-8-21(14-25)27-16-24(12-13-31-27)32-19-22(26-11-10-23(29)15-28(26)32)18-30-17-20-6-3-2-4-7-20/h5,8-16,19-20,30H,2-4,6-7,17-18H2,1H3
InChIKeyMDKNOMUATKMYAA-UHFFFAOYSA-N
MW443.57 g/mol
LogP6.51
Rot. Bonds7

About 1-cyclohexyl-N-[[6-fluoro-1-[2-(3-methoxyphenyl)-4-pyridinyl]indol-3-yl]methyl]methanamine

1-cyclohexyl-N-[[6-fluoro-1-[2-(3-methoxyphenyl)-4-pyridinyl]indol-3-yl]methyl]methanamine (PubChem CID 129318960) has the molecular formula C28H30FN3O and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-cyclohexyl-N-[[6-fluoro-1-[2-(3-methoxyphenyl)-4-pyridinyl]indol-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-cyclohexyl-N-[[6-fluoro-1-[2-(3-methoxyphenyl)-4-pyridinyl]indol-3-yl]methyl]methanamine
PubChem CID129318960
Molecular FormulaC28H30FN3O
Molecular Weight443.57 g/mol
Exact Mass443.24
IUPAC Name1-cyclohexyl-N-[[6-fluoro-1-[2-(3-methoxyphenyl)-4-pyridinyl]indol-3-yl]methyl]methanamine
SMILESCOc1cccc(-c2cc(-n3cc(CNCC4CCCCC4)c4ccc(F)cc43)ccn2)c1
InChIInChI=1S/C28H30FN3O/c1-33-25-9-5-8-21(14-25)27-16-24(12-13-31-27)32-19-22(26-11-10-23(29)15-28(26)32)18-30-17-20-6-3-2-4-7-20/h5,8-16,19-20,30H,2-4,6-7,17-18H2,1H3
InChIKeyMDKNOMUATKMYAA-UHFFFAOYSA-N
XLogP6.51
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-[[6-fluoro-1-[2-(3-methoxyphenyl)-4-pyridinyl]indol-3-yl]methyl]methanamine?
The IUPAC name of 1-cyclohexyl-N-[[6-fluoro-1-[2-(3-methoxyphenyl)-4-pyridinyl]indol-3-yl]methyl]methanamine (CID 129318960) is 1-cyclohexyl-N-[[6-fluoro-1-[2-(3-methoxyphenyl)-4-pyridinyl]indol-3-yl]methyl]methanamine.
What is the SMILES notation for 1-cyclohexyl-N-[[6-fluoro-1-[2-(3-methoxyphenyl)-4-pyridinyl]indol-3-yl]methyl]methanamine?
The canonical SMILES for 1-cyclohexyl-N-[[6-fluoro-1-[2-(3-methoxyphenyl)-4-pyridinyl]indol-3-yl]methyl]methanamine is COc1cccc(-c2cc(-n3cc(CNCC4CCCCC4)c4ccc(F)cc43)ccn2)c1.
What is the InChIKey of 1-cyclohexyl-N-[[6-fluoro-1-[2-(3-methoxyphenyl)-4-pyridinyl]indol-3-yl]methyl]methanamine?
The InChIKey is MDKNOMUATKMYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O/c1-33-25-9-5-8-21(14-25)27-16-24(12-13-31-27)32-19-22(26-11-10-23(29)15-28(26)32)18-30-17-20-6-3-2-4-7-20/h5,8-16,19-20,30H,2-4,6-7,17-18H2,1H3.
What are the key properties of 1-cyclohexyl-N-[[6-fluoro-1-[2-(3-methoxyphenyl)-4-pyridinyl]indol-3-yl]methyl]methanamine?
1-cyclohexyl-N-[[6-fluoro-1-[2-(3-methoxyphenyl)-4-pyridinyl]indol-3-yl]methyl]methanamine has a molecular weight of 443.57 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-[[6-fluoro-1-[2-(3-methoxyphenyl)-4-pyridinyl]indol-3-yl]methyl]methanamine is sourced from PubChem (CID 129318960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).