[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(1H-indol-4-yl)methanone

C19H21N5O2 — CID 128985093

IUPAC[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(1H-indol-4-yl)methanone
SMILESCO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(C(=O)c2cccc3[nH]ccc23)C1
InChIInChI=1S/C19H21N5O2/c1-26-12-9-16(18-21-17(22-23-18)11-5-6-11)24(10-12)19(25)14-3-2-4-15-13(14)7-8-20-15/h2-4,7-8,11-12,16,20H,5-6,9-10H2,1H3,(H,21,22,23)/t12-,16+/m1/s1
InChIKeyIRVMFZJCPWBEBR-WBMJQRKESA-N
MW351.41 g/mol
LogP2.77
Rot. Bonds4

About [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(1H-indol-4-yl)methanone

[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(1H-indol-4-yl)methanone (PubChem CID 128985093) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(1H-indol-4-yl)methanone.

Molecular Properties

Compound Name[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(1H-indol-4-yl)methanone
PubChem CID128985093
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(1H-indol-4-yl)methanone
SMILESCO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(C(=O)c2cccc3[nH]ccc23)C1
InChIInChI=1S/C19H21N5O2/c1-26-12-9-16(18-21-17(22-23-18)11-5-6-11)24(10-12)19(25)14-3-2-4-15-13(14)7-8-20-15/h2-4,7-8,11-12,16,20H,5-6,9-10H2,1H3,(H,21,22,23)/t12-,16+/m1/s1
InChIKeyIRVMFZJCPWBEBR-WBMJQRKESA-N
XLogP2.77
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(3-methylpyridazin-4-yl)methanone
CID 128985153
3H-benzimidazol-5-yl-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methanone
CID 128985332
[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone
CID 128985237
[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 166302486
(2-cyclopropylquinolin-4-yl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 154737146
1H-indol-7-yl-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 128983630
(3-chloro-2-methylphenyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 128985182
3-cyclopropyl-5-[(2S,4R)-1-(furan-2-ylmethyl)-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128979507
3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128982749
(2,5-diethylpiperazin-1-yl)-(1H-indol-4-yl)methanone
CID 64978238
1H-indol-4-yl-(2-methylpiperidin-1-yl)methanone
CID 43582305
1H-indol-4-yl-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 79490163

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(1H-indol-4-yl)methanone?
The IUPAC name of [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(1H-indol-4-yl)methanone (CID 128985093) is [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(1H-indol-4-yl)methanone.
What is the SMILES notation for [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(1H-indol-4-yl)methanone?
The canonical SMILES for [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(1H-indol-4-yl)methanone is CO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(C(=O)c2cccc3[nH]ccc23)C1.
What is the InChIKey of [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(1H-indol-4-yl)methanone?
The InChIKey is IRVMFZJCPWBEBR-WBMJQRKESA-N. The full InChI is InChI=1S/C19H21N5O2/c1-26-12-9-16(18-21-17(22-23-18)11-5-6-11)24(10-12)19(25)14-3-2-4-15-13(14)7-8-20-15/h2-4,7-8,11-12,16,20H,5-6,9-10H2,1H3,(H,21,22,23)/t12-,16+/m1/s1.
What are the key properties of [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(1H-indol-4-yl)methanone?
[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(1H-indol-4-yl)methanone has a molecular weight of 351.41 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(1H-indol-4-yl)methanone is sourced from PubChem (CID 128985093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).