N-[[1-(6-fluoro-1H-indol-3-yl)cyclopropyl]methyl]-1,3-benzodioxole-5-carboxamide

C20H17FN2O3 — CID 113085355

IUPACN-[[1-(6-fluoro-1H-indol-3-yl)cyclopropyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC1(c2c[nH]c3cc(F)ccc23)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17FN2O3/c21-13-2-3-14-15(9-22-16(14)8-13)20(5-6-20)10-23-19(24)12-1-4-17-18(7-12)26-11-25-17/h1-4,7-9,22H,5-6,10-11H2,(H,23,24)
InChIKeyPKAVFXUYFHYYQS-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.50
Rot. Bonds4

About N-[[1-(6-fluoro-1H-indol-3-yl)cyclopropyl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[1-(6-fluoro-1H-indol-3-yl)cyclopropyl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 113085355) has the molecular formula C20H17FN2O3 and a molecular weight of 352.37 g/mol. Its IUPAC name is N-[[1-(6-fluoro-1H-indol-3-yl)cyclopropyl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[1-(6-fluoro-1H-indol-3-yl)cyclopropyl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID113085355
Molecular FormulaC20H17FN2O3
Molecular Weight352.37 g/mol
Exact Mass352.12
IUPAC NameN-[[1-(6-fluoro-1H-indol-3-yl)cyclopropyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC1(c2c[nH]c3cc(F)ccc23)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17FN2O3/c21-13-2-3-14-15(9-22-16(14)8-13)20(5-6-20)10-23-19(24)12-1-4-17-18(7-12)26-11-25-17/h1-4,7-9,22H,5-6,10-11H2,(H,23,24)
InChIKeyPKAVFXUYFHYYQS-UHFFFAOYSA-N
XLogP3.50
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(6-fluoro-1H-indol-3-yl)cyclopropyl]methyl]benzamide
CID 113085321
N-[[1-(6-fluoro-1H-indol-3-yl)cyclopropyl]methyl]-2,6-dimethoxybenzamide
CID 113085336
4-bromo-N-[[1-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]benzamide
CID 113085038
N-[[1-(6-fluoro-1H-indol-3-yl)cyclopropyl]methyl]-2-methoxybenzamide
CID 113085331
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-fluoro-1H-indol-3-yl)acetamide
CID 112513932
N-[[1-(aminomethyl)cyclobutyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 115267482
N-[[1-(1H-indol-3-yl)cyclopropyl]methyl]benzamide
CID 113084670
N-(1,3-benzodioxol-5-yl)-2-(6-fluoro-1H-indol-3-yl)-N-methylacetamide
CID 167803421
N-[[1-(chloromethyl)cyclopentyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 115363867
N-[[1-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]propanamide
CID 113085017
N-[4-(4-fluorophenyl)butyl]-1,3-benzodioxole-5-carboxamide
CID 110288748
2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 102554220

Frequently Asked Questions

What is the IUPAC name of N-[[1-(6-fluoro-1H-indol-3-yl)cyclopropyl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[1-(6-fluoro-1H-indol-3-yl)cyclopropyl]methyl]-1,3-benzodioxole-5-carboxamide (CID 113085355) is N-[[1-(6-fluoro-1H-indol-3-yl)cyclopropyl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[1-(6-fluoro-1H-indol-3-yl)cyclopropyl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[1-(6-fluoro-1H-indol-3-yl)cyclopropyl]methyl]-1,3-benzodioxole-5-carboxamide is O=C(NCC1(c2c[nH]c3cc(F)ccc23)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[1-(6-fluoro-1H-indol-3-yl)cyclopropyl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is PKAVFXUYFHYYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3/c21-13-2-3-14-15(9-22-16(14)8-13)20(5-6-20)10-23-19(24)12-1-4-17-18(7-12)26-11-25-17/h1-4,7-9,22H,5-6,10-11H2,(H,23,24).
What are the key properties of N-[[1-(6-fluoro-1H-indol-3-yl)cyclopropyl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[1-(6-fluoro-1H-indol-3-yl)cyclopropyl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 352.37 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(6-fluoro-1H-indol-3-yl)cyclopropyl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 113085355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).