(3R,4R)-N-(1H-indol-5-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide

C25H21N3O2 — CID 51720497

IUPAC(3R,4R)-N-(1H-indol-5-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc3[nH]ccc3c2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H21N3O2/c1-28-23(16-7-3-2-4-8-16)22(19-9-5-6-10-20(19)25(28)30)24(29)27-18-11-12-21-17(15-18)13-14-26-21/h2-15,22-23,26H,1H3,(H,27,29)/t22-,23+/m1/s1
InChIKeyMVGPDFOCUGGZGI-PKTZIBPZSA-N
MW395.46 g/mol
LogP4.72
Rot. Bonds3

About (3R,4R)-N-(1H-indol-5-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-N-(1H-indol-5-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 51720497) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is (3R,4R)-N-(1H-indol-5-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-(1H-indol-5-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID51720497
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name(3R,4R)-N-(1H-indol-5-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc3[nH]ccc3c2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H21N3O2/c1-28-23(16-7-3-2-4-8-16)22(19-9-5-6-10-20(19)25(28)30)24(29)27-18-11-12-21-17(15-18)13-14-26-21/h2-15,22-23,26H,1H3,(H,27,29)/t22-,23+/m1/s1
InChIKeyMVGPDFOCUGGZGI-PKTZIBPZSA-N
XLogP4.72
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-(1H-indol-5-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-N-(1H-indol-5-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide (CID 51720497) is (3R,4R)-N-(1H-indol-5-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-N-(1H-indol-5-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-N-(1H-indol-5-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide is CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc3[nH]ccc3c2)[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4R)-N-(1H-indol-5-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is MVGPDFOCUGGZGI-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-28-23(16-7-3-2-4-8-16)22(19-9-5-6-10-20(19)25(28)30)24(29)27-18-11-12-21-17(15-18)13-14-26-21/h2-15,22-23,26H,1H3,(H,27,29)/t22-,23+/m1/s1.
What are the key properties of (3R,4R)-N-(1H-indol-5-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-N-(1H-indol-5-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-(1H-indol-5-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 51720497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).