N-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3,4-dimethyl-N-propylpentan-1-amine

C26H32FN3O — CID 123268283

IUPACN-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3,4-dimethyl-N-propylpentan-1-amine
SMILESCCCN(CCC(C)C(C)C)Cc1nc2cc(-c3c[nH]c4cc(F)ccc34)ccc2o1
InChIInChI=1S/C26H32FN3O/c1-5-11-30(12-10-18(4)17(2)3)16-26-29-24-13-19(6-9-25(24)31-26)22-15-28-23-14-20(27)7-8-21(22)23/h6-9,13-15,17-18,28H,5,10-12,16H2,1-4H3
InChIKeyKLVGFCGCTGUYEI-UHFFFAOYSA-N
MW421.56 g/mol
LogP7.01
Rot. Bonds9

About N-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3,4-dimethyl-N-propylpentan-1-amine

N-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3,4-dimethyl-N-propylpentan-1-amine (PubChem CID 123268283) has the molecular formula C26H32FN3O and a molecular weight of 421.56 g/mol. Its IUPAC name is N-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3,4-dimethyl-N-propylpentan-1-amine.

Molecular Properties

Compound NameN-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3,4-dimethyl-N-propylpentan-1-amine
PubChem CID123268283
Molecular FormulaC26H32FN3O
Molecular Weight421.56 g/mol
Exact Mass421.25
IUPAC NameN-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3,4-dimethyl-N-propylpentan-1-amine
SMILESCCCN(CCC(C)C(C)C)Cc1nc2cc(-c3c[nH]c4cc(F)ccc34)ccc2o1
InChIInChI=1S/C26H32FN3O/c1-5-11-30(12-10-18(4)17(2)3)16-26-29-24-13-19(6-9-25(24)31-26)22-15-28-23-14-20(27)7-8-21(22)23/h6-9,13-15,17-18,28H,5,10-12,16H2,1-4H3
InChIKeyKLVGFCGCTGUYEI-UHFFFAOYSA-N
XLogP7.01
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3,4-dimethyl-N-propylpentan-1-amine?
The IUPAC name of N-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3,4-dimethyl-N-propylpentan-1-amine (CID 123268283) is N-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3,4-dimethyl-N-propylpentan-1-amine.
What is the SMILES notation for N-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3,4-dimethyl-N-propylpentan-1-amine?
The canonical SMILES for N-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3,4-dimethyl-N-propylpentan-1-amine is CCCN(CCC(C)C(C)C)Cc1nc2cc(-c3c[nH]c4cc(F)ccc34)ccc2o1.
What is the InChIKey of N-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3,4-dimethyl-N-propylpentan-1-amine?
The InChIKey is KLVGFCGCTGUYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O/c1-5-11-30(12-10-18(4)17(2)3)16-26-29-24-13-19(6-9-25(24)31-26)22-15-28-23-14-20(27)7-8-21(22)23/h6-9,13-15,17-18,28H,5,10-12,16H2,1-4H3.
What are the key properties of N-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3,4-dimethyl-N-propylpentan-1-amine?
N-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3,4-dimethyl-N-propylpentan-1-amine has a molecular weight of 421.56 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3,4-dimethyl-N-propylpentan-1-amine is sourced from PubChem (CID 123268283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).