N-(1H-indol-4-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide

C22H21N3O2 — CID 56763575

IUPACN-(1H-indol-4-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
SMILESCC(C)Cn1cc(C(=O)Nc2cccc3[nH]ccc23)c2ccccc2c1=O
InChIInChI=1S/C22H21N3O2/c1-14(2)12-25-13-18(15-6-3-4-7-16(15)22(25)27)21(26)24-20-9-5-8-19-17(20)10-11-23-19/h3-11,13-14,23H,12H2,1-2H3,(H,24,26)
InChIKeyWBCMVQMPKMCEMA-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.39
Rot. Bonds4

About N-(1H-indol-4-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide

N-(1H-indol-4-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 56763575) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is N-(1H-indol-4-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1H-indol-4-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID56763575
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC NameN-(1H-indol-4-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
SMILESCC(C)Cn1cc(C(=O)Nc2cccc3[nH]ccc23)c2ccccc2c1=O
InChIInChI=1S/C22H21N3O2/c1-14(2)12-25-13-18(15-6-3-4-7-16(15)22(25)27)21(26)24-20-9-5-8-19-17(20)10-11-23-19/h3-11,13-14,23H,12H2,1-2H3,(H,24,26)
InChIKeyWBCMVQMPKMCEMA-UHFFFAOYSA-N
XLogP4.39
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-4-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-(1H-indol-4-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide (CID 56763575) is N-(1H-indol-4-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-(1H-indol-4-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-(1H-indol-4-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide is CC(C)Cn1cc(C(=O)Nc2cccc3[nH]ccc23)c2ccccc2c1=O.
What is the InChIKey of N-(1H-indol-4-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is WBCMVQMPKMCEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-14(2)12-25-13-18(15-6-3-4-7-16(15)22(25)27)21(26)24-20-9-5-8-19-17(20)10-11-23-19/h3-11,13-14,23H,12H2,1-2H3,(H,24,26).
What are the key properties of N-(1H-indol-4-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
N-(1H-indol-4-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-4-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 56763575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).