7-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)isochromene-3-carboxamide

C17H16N2O3 — CID 172882439

IUPAC7-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)isochromene-3-carboxamide
SMILESCc1ccc2cc(C(=O)NCCn3cccc3)oc(=O)c2c1
InChIInChI=1S/C17H16N2O3/c1-12-4-5-13-11-15(22-17(21)14(13)10-12)16(20)18-6-9-19-7-2-3-8-19/h2-5,7-8,10-11H,6,9H2,1H3,(H,18,20)
InChIKeyHBYIQLHBZRAARS-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.33
Rot. Bonds4

About 7-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)isochromene-3-carboxamide

7-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)isochromene-3-carboxamide (PubChem CID 172882439) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 7-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)isochromene-3-carboxamide.

Molecular Properties

Compound Name7-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)isochromene-3-carboxamide
PubChem CID172882439
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name7-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)isochromene-3-carboxamide
SMILESCc1ccc2cc(C(=O)NCCn3cccc3)oc(=O)c2c1
InChIInChI=1S/C17H16N2O3/c1-12-4-5-13-11-15(22-17(21)14(13)10-12)16(20)18-6-9-19-7-2-3-8-19/h2-5,7-8,10-11H,6,9H2,1H3,(H,18,20)
InChIKeyHBYIQLHBZRAARS-UHFFFAOYSA-N
XLogP2.33
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxoisochromene-3-carboxamide
CID 172882424
7-bromo-N-[(4-methylphenyl)methyl]-1-oxoisochromene-3-carboxamide
CID 172905790
7-methyl-N-(1,2-oxazol-3-yl)-1-oxoisochromene-3-carboxamide
CID 172882449
5-bromo-N-(2-pyrrol-1-ylethyl)furan-2-carboxamide
CID 110742704
7-methyl-N-(4-methylsulfonylphenyl)-1-oxoisochromene-3-carboxamide
CID 175651900
N-[2-(diethylamino)ethyl]-6-methyl-1-benzofuran-2-carboxamide
CID 84575561
7-bromo-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide
CID 172905653
7-bromo-N-[2-(2-methoxyphenyl)ethyl]-1-oxoisochromene-3-carboxamide
CID 172905649
N-[2-(4-aminopyrazol-1-yl)ethyl]-5-methyl-1-benzofuran-2-carboxamide
CID 115319732
2,7-dimethyl-1-oxo-N-propylisoquinoline-3-carboxamide
CID 172892790
N-[2-(3-chlorophenyl)ethyl]-6-methyl-1-benzofuran-2-carboxamide
CID 112529537
3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-methylisochromen-1-one
CID 175651687

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)isochromene-3-carboxamide?
The IUPAC name of 7-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)isochromene-3-carboxamide (CID 172882439) is 7-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)isochromene-3-carboxamide.
What is the SMILES notation for 7-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)isochromene-3-carboxamide?
The canonical SMILES for 7-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)isochromene-3-carboxamide is Cc1ccc2cc(C(=O)NCCn3cccc3)oc(=O)c2c1.
What is the InChIKey of 7-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)isochromene-3-carboxamide?
The InChIKey is HBYIQLHBZRAARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-12-4-5-13-11-15(22-17(21)14(13)10-12)16(20)18-6-9-19-7-2-3-8-19/h2-5,7-8,10-11H,6,9H2,1H3,(H,18,20).
What are the key properties of 7-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)isochromene-3-carboxamide?
7-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)isochromene-3-carboxamide has a molecular weight of 296.33 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)isochromene-3-carboxamide is sourced from PubChem (CID 172882439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).