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

C29H28FN3O3 — CID 11583921

IUPACN-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide
SMILESCN1CCC(N(Cc2cc(-c3ccc4[nH]ccc4c3)ccc2F)C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C29H28FN3O3/c1-32-12-9-24(10-13-32)33(29(34)22-4-7-27-28(16-22)36-18-35-27)17-23-15-19(2-5-25(23)30)20-3-6-26-21(14-20)8-11-31-26/h2-8,11,14-16,24,31H,9-10,12-13,17-18H2,1H3
InChIKeyHPXVEQFJLMKKQR-UHFFFAOYSA-N
MW485.56 g/mol
LogP5.44
Rot. Bonds5

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

N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 11583921) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID11583921
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC NameN-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide
SMILESCN1CCC(N(Cc2cc(-c3ccc4[nH]ccc4c3)ccc2F)C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C29H28FN3O3/c1-32-12-9-24(10-13-32)33(29(34)22-4-7-27-28(16-22)36-18-35-27)17-23-15-19(2-5-25(23)30)20-3-6-26-21(14-20)8-11-31-26/h2-8,11,14-16,24,31H,9-10,12-13,17-18H2,1H3
InChIKeyHPXVEQFJLMKKQR-UHFFFAOYSA-N
XLogP5.44
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 55.44
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)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide (CID 11583921) is N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide is CN1CCC(N(Cc2cc(-c3ccc4[nH]ccc4c3)ccc2F)C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is HPXVEQFJLMKKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-32-12-9-24(10-13-32)33(29(34)22-4-7-27-28(16-22)36-18-35-27)17-23-15-19(2-5-25(23)30)20-3-6-26-21(14-20)8-11-31-26/h2-8,11,14-16,24,31H,9-10,12-13,17-18H2,1H3.
What are the key properties of N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide?
N-[[2-fluoro-5-(1H-indol-5-yl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 485.56 g/mol, XLogP of 5.44, 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)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 11583921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).