N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3,3-dimethyl-1-oxo-4H-isochromene-4-carboxamide

C22H21FN2O3 — CID 4971032

IUPACN-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3,3-dimethyl-1-oxo-4H-isochromene-4-carboxamide
SMILESCC1(C)OC(=O)c2ccccc2C1C(=O)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C22H21FN2O3/c1-22(2)19(15-5-3-4-6-16(15)21(27)28-22)20(26)24-10-9-13-12-25-18-8-7-14(23)11-17(13)18/h3-8,11-12,19,25H,9-10H2,1-2H3,(H,24,26)
InChIKeyVPVXCHOZIGWSPZ-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.70
Rot. Bonds4

About N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3,3-dimethyl-1-oxo-4H-isochromene-4-carboxamide

N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3,3-dimethyl-1-oxo-4H-isochromene-4-carboxamide (PubChem CID 4971032) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3,3-dimethyl-1-oxo-4H-isochromene-4-carboxamide.

Molecular Properties

Compound NameN-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3,3-dimethyl-1-oxo-4H-isochromene-4-carboxamide
PubChem CID4971032
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC NameN-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3,3-dimethyl-1-oxo-4H-isochromene-4-carboxamide
SMILESCC1(C)OC(=O)c2ccccc2C1C(=O)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C22H21FN2O3/c1-22(2)19(15-5-3-4-6-16(15)21(27)28-22)20(26)24-10-9-13-12-25-18-8-7-14(23)11-17(13)18/h3-8,11-12,19,25H,9-10H2,1-2H3,(H,24,26)
InChIKeyVPVXCHOZIGWSPZ-UHFFFAOYSA-N
XLogP3.70
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamate
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phenyl N-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamate
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1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(3-hydroxypropyl)urea
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3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3,3-dimethyl-1-oxo-4H-isochromene-4-carboxamide?
The IUPAC name of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3,3-dimethyl-1-oxo-4H-isochromene-4-carboxamide (CID 4971032) is N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3,3-dimethyl-1-oxo-4H-isochromene-4-carboxamide.
What is the SMILES notation for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3,3-dimethyl-1-oxo-4H-isochromene-4-carboxamide?
The canonical SMILES for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3,3-dimethyl-1-oxo-4H-isochromene-4-carboxamide is CC1(C)OC(=O)c2ccccc2C1C(=O)NCCc1c[nH]c2ccc(F)cc12.
What is the InChIKey of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3,3-dimethyl-1-oxo-4H-isochromene-4-carboxamide?
The InChIKey is VPVXCHOZIGWSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-22(2)19(15-5-3-4-6-16(15)21(27)28-22)20(26)24-10-9-13-12-25-18-8-7-14(23)11-17(13)18/h3-8,11-12,19,25H,9-10H2,1-2H3,(H,24,26).
What are the key properties of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3,3-dimethyl-1-oxo-4H-isochromene-4-carboxamide?
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3,3-dimethyl-1-oxo-4H-isochromene-4-carboxamide has a molecular weight of 380.42 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3,3-dimethyl-1-oxo-4H-isochromene-4-carboxamide is sourced from PubChem (CID 4971032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).