N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylpyrimidine-4-carboxamide

C22H20N4O — CID 52536064

IUPACN-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nccc(C(=O)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C22H20N4O/c1-15-23-12-11-21(26-15)22(27)25-13-18(16-7-3-2-4-8-16)19-14-24-20-10-6-5-9-17(19)20/h2-12,14,18,24H,13H2,1H3,(H,25,27)/t18-/m0/s1
InChIKeyTYFUOYARXHLTBF-SFHVURJKSA-N
MW356.43 g/mol
LogP3.83
Rot. Bonds5

About N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylpyrimidine-4-carboxamide

N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 52536064) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylpyrimidine-4-carboxamide
PubChem CID52536064
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC NameN-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nccc(C(=O)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C22H20N4O/c1-15-23-12-11-21(26-15)22(27)25-13-18(16-7-3-2-4-8-16)19-14-24-20-10-6-5-9-17(19)20/h2-12,14,18,24H,13H2,1H3,(H,25,27)/t18-/m0/s1
InChIKeyTYFUOYARXHLTBF-SFHVURJKSA-N
XLogP3.83
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-methylpyrimidine-4-carboxamide
CID 97191740
N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylbenzamide
CID 35180736
N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 51154964
N-[2-(1H-indol-3-yl)-2-phenylethyl]-3-methylfuran-2-carboxamide
CID 17449245
2-chloro-N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]benzamide
CID 35130080
2,6-difluoro-N-[2-(1H-indol-3-yl)-2-phenylethyl]benzamide
CID 46553423
2-bromo-N-[2-(1H-indol-3-yl)-2-phenylethyl]benzamide
CID 17014637
2-bromo-N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]benzamide
CID 26243574
4-chloro-N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]benzamide
CID 8019643
4-cyano-N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]benzamide
CID 2489680
N-[2-(1H-indol-3-yl)-2-phenylethyl]thiophene-2-carboxamide
CID 4880396
4-(acetamidomethyl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]benzamide
CID 46692237

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylpyrimidine-4-carboxamide (CID 52536064) is N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylpyrimidine-4-carboxamide is Cc1nccc(C(=O)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)n1.
What is the InChIKey of N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is TYFUOYARXHLTBF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20N4O/c1-15-23-12-11-21(26-15)22(27)25-13-18(16-7-3-2-4-8-16)19-14-24-20-10-6-5-9-17(19)20/h2-12,14,18,24H,13H2,1H3,(H,25,27)/t18-/m0/s1.
What are the key properties of N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylpyrimidine-4-carboxamide?
N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 356.43 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 52536064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).