N-[(1R)-1-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-methoxy-3-methylbenzamide

C26H29N5O2 — CID 92561350

IUPACN-[(1R)-1-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cccc1C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1cc(N(C)C)nc(C)n1
InChIInChI=1S/C26H29N5O2/c1-16-9-8-11-20(25(16)33-5)26(32)30-22(23-14-24(31(3)4)29-17(2)28-23)13-18-15-27-21-12-7-6-10-19(18)21/h6-12,14-15,22,27H,13H2,1-5H3,(H,30,32)/t22-/m1/s1
InChIKeyVTSSVHMJDXKUEO-JOCHJYFZSA-N
MW443.55 g/mol
LogP4.36
Rot. Bonds7

About N-[(1R)-1-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-methoxy-3-methylbenzamide

N-[(1R)-1-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-methoxy-3-methylbenzamide (PubChem CID 92561350) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[(1R)-1-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-methoxy-3-methylbenzamide
PubChem CID92561350
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC NameN-[(1R)-1-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cccc1C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1cc(N(C)C)nc(C)n1
InChIInChI=1S/C26H29N5O2/c1-16-9-8-11-20(25(16)33-5)26(32)30-22(23-14-24(31(3)4)29-17(2)28-23)13-18-15-27-21-12-7-6-10-19(18)21/h6-12,14-15,22,27H,13H2,1-5H3,(H,30,32)/t22-/m1/s1
InChIKeyVTSSVHMJDXKUEO-JOCHJYFZSA-N
XLogP4.36
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-ethylbutanamide
CID 92585990
N-[1-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide
CID 110218715
N-[1-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-3,3-dimethylbutanamide
CID 110218737
N-[(1R)-1-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-phenoxyacetamide
CID 92564350
N-[1-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
CID 110218716
2-fluoro-N-[(1S)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide
CID 136763646
N-[(1S)-2-(1H-indol-3-yl)-1-(4-methylquinolin-2-yl)ethyl]acetamide
CID 154715387
2-ethoxy-N-[2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]pyridine-3-carboxamide
CID 136761399
N-[(1R)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1,5-dimethylpyrazole-4-carboxamide
CID 136735516
N-[(1S)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2-(2-methylphenyl)acetamide
CID 136763352
N-[2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-4,5-dimethylthiophene-2-carboxamide
CID 136761398
3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid
CID 6611948

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-methoxy-3-methylbenzamide?
The IUPAC name of N-[(1R)-1-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-methoxy-3-methylbenzamide (CID 92561350) is N-[(1R)-1-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-methoxy-3-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-methoxy-3-methylbenzamide?
The canonical SMILES for N-[(1R)-1-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-methoxy-3-methylbenzamide is COc1c(C)cccc1C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1cc(N(C)C)nc(C)n1.
What is the InChIKey of N-[(1R)-1-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-methoxy-3-methylbenzamide?
The InChIKey is VTSSVHMJDXKUEO-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-16-9-8-11-20(25(16)33-5)26(32)30-22(23-14-24(31(3)4)29-17(2)28-23)13-18-15-27-21-12-7-6-10-19(18)21/h6-12,14-15,22,27H,13H2,1-5H3,(H,30,32)/t22-/m1/s1.
What are the key properties of N-[(1R)-1-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-methoxy-3-methylbenzamide?
N-[(1R)-1-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-methoxy-3-methylbenzamide has a molecular weight of 443.55 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 92561350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).