N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C30H30FN3O3 — CID 11698970

IUPACN-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCN1CCC(N(Cc2cc(-c3ccc4[nH]ccc4c3)ccc2F)C(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C30H30FN3O3/c1-33-12-9-25(10-13-33)34(30(35)23-4-7-28-29(18-23)37-15-14-36-28)19-24-17-20(2-5-26(24)31)21-3-6-27-22(16-21)8-11-32-27/h2-8,11,16-18,25,32H,9-10,12-15,19H2,1H3
InChIKeyVFBKHCBRWHKPMN-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.48
Rot. Bonds5

About N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 11698970) has the molecular formula C30H30FN3O3 and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID11698970
Molecular FormulaC30H30FN3O3
Molecular Weight499.59 g/mol
Exact Mass499.23
IUPAC NameN-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCN1CCC(N(Cc2cc(-c3ccc4[nH]ccc4c3)ccc2F)C(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C30H30FN3O3/c1-33-12-9-25(10-13-33)34(30(35)23-4-7-28-29(18-23)37-15-14-36-28)19-24-17-20(2-5-26(24)31)21-3-6-27-22(16-21)8-11-32-27/h2-8,11,16-18,25,32H,9-10,12-15,19H2,1H3
InChIKeyVFBKHCBRWHKPMN-UHFFFAOYSA-N
XLogP5.48
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 11698970) is N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CN1CCC(N(Cc2cc(-c3ccc4[nH]ccc4c3)ccc2F)C(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is VFBKHCBRWHKPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O3/c1-33-12-9-25(10-13-33)34(30(35)23-4-7-28-29(18-23)37-15-14-36-28)19-24-17-20(2-5-26(24)31)21-3-6-27-22(16-21)8-11-32-27/h2-8,11,16-18,25,32H,9-10,12-15,19H2,1H3.
What are the key properties of N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 499.59 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 11698970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).