2-methyl-3-(1-methylindol-3-yl)-1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide

C32H27N3O3 — CID 71168881

IUPAC2-methyl-3-(1-methylindol-3-yl)-1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2C(C(=O)Nc2ccc(Oc3ccccc3)cc2)C1c1cn(C)c2ccccc12
InChIInChI=1S/C32H27N3O3/c1-34-20-27(24-12-8-9-15-28(24)34)30-29(25-13-6-7-14-26(25)32(37)35(30)2)31(36)33-21-16-18-23(19-17-21)38-22-10-4-3-5-11-22/h3-20,29-30H,1-2H3,(H,33,36)
InChIKeyFZXJRQQIYNLTJD-UHFFFAOYSA-N
MW501.59 g/mol
LogP6.52
Rot. Bonds5

About 2-methyl-3-(1-methylindol-3-yl)-1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide

2-methyl-3-(1-methylindol-3-yl)-1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 71168881) has the molecular formula C32H27N3O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 2-methyl-3-(1-methylindol-3-yl)-1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-methyl-3-(1-methylindol-3-yl)-1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID71168881
Molecular FormulaC32H27N3O3
Molecular Weight501.59 g/mol
Exact Mass501.21
IUPAC Name2-methyl-3-(1-methylindol-3-yl)-1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2C(C(=O)Nc2ccc(Oc3ccccc3)cc2)C1c1cn(C)c2ccccc12
InChIInChI=1S/C32H27N3O3/c1-34-20-27(24-12-8-9-15-28(24)34)30-29(25-13-6-7-14-26(25)32(37)35(30)2)31(36)33-21-16-18-23(19-17-21)38-22-10-4-3-5-11-22/h3-20,29-30H,1-2H3,(H,33,36)
InChIKeyFZXJRQQIYNLTJD-UHFFFAOYSA-N
XLogP6.52
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1-methylindol-3-yl)-1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-methyl-3-(1-methylindol-3-yl)-1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 71168881) is 2-methyl-3-(1-methylindol-3-yl)-1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-methyl-3-(1-methylindol-3-yl)-1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-methyl-3-(1-methylindol-3-yl)-1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide is CN1C(=O)c2ccccc2C(C(=O)Nc2ccc(Oc3ccccc3)cc2)C1c1cn(C)c2ccccc12.
What is the InChIKey of 2-methyl-3-(1-methylindol-3-yl)-1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is FZXJRQQIYNLTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O3/c1-34-20-27(24-12-8-9-15-28(24)34)30-29(25-13-6-7-14-26(25)32(37)35(30)2)31(36)33-21-16-18-23(19-17-21)38-22-10-4-3-5-11-22/h3-20,29-30H,1-2H3,(H,33,36).
What are the key properties of 2-methyl-3-(1-methylindol-3-yl)-1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
2-methyl-3-(1-methylindol-3-yl)-1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 501.59 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1-methylindol-3-yl)-1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 71168881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).