N-[[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3-methyl-N-propylpentan-1-amine

C25H30FN3O — CID 144924062

IUPACN-[[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3-methyl-N-propylpentan-1-amine
SMILESCCCN(CCC(C)CC)Cc1nc2ccc(-c3c[nH]c4cc(F)ccc34)cc2o1
InChIInChI=1S/C25H30FN3O/c1-4-11-29(12-10-17(3)5-2)16-25-28-22-9-6-18(13-24(22)30-25)21-15-27-23-14-19(26)7-8-20(21)23/h6-9,13-15,17,27H,4-5,10-12,16H2,1-3H3
InChIKeyVKTKGLFNPKYVDY-UHFFFAOYSA-N
MW407.53 g/mol
LogP6.76
Rot. Bonds9

About N-[[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3-methyl-N-propylpentan-1-amine

N-[[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3-methyl-N-propylpentan-1-amine (PubChem CID 144924062) has the molecular formula C25H30FN3O and a molecular weight of 407.53 g/mol. Its IUPAC name is N-[[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3-methyl-N-propylpentan-1-amine.

Molecular Properties

Compound NameN-[[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3-methyl-N-propylpentan-1-amine
PubChem CID144924062
Molecular FormulaC25H30FN3O
Molecular Weight407.53 g/mol
Exact Mass407.24
IUPAC NameN-[[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3-methyl-N-propylpentan-1-amine
SMILESCCCN(CCC(C)CC)Cc1nc2ccc(-c3c[nH]c4cc(F)ccc34)cc2o1
InChIInChI=1S/C25H30FN3O/c1-4-11-29(12-10-17(3)5-2)16-25-28-22-9-6-18(13-24(22)30-25)21-15-27-23-14-19(26)7-8-20(21)23/h6-9,13-15,17,27H,4-5,10-12,16H2,1-3H3
InChIKeyVKTKGLFNPKYVDY-UHFFFAOYSA-N
XLogP6.76
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.53
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3-methyl-N-propylpentan-1-amine?
The IUPAC name of N-[[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3-methyl-N-propylpentan-1-amine (CID 144924062) is N-[[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3-methyl-N-propylpentan-1-amine.
What is the SMILES notation for N-[[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3-methyl-N-propylpentan-1-amine?
The canonical SMILES for N-[[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3-methyl-N-propylpentan-1-amine is CCCN(CCC(C)CC)Cc1nc2ccc(-c3c[nH]c4cc(F)ccc34)cc2o1.
What is the InChIKey of N-[[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3-methyl-N-propylpentan-1-amine?
The InChIKey is VKTKGLFNPKYVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O/c1-4-11-29(12-10-17(3)5-2)16-25-28-22-9-6-18(13-24(22)30-25)21-15-27-23-14-19(26)7-8-20(21)23/h6-9,13-15,17,27H,4-5,10-12,16H2,1-3H3.
What are the key properties of N-[[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3-methyl-N-propylpentan-1-amine?
N-[[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3-methyl-N-propylpentan-1-amine has a molecular weight of 407.53 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3-methyl-N-propylpentan-1-amine is sourced from PubChem (CID 144924062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).