[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone

C21H23N3O3 — CID 155912601

IUPAC[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone
SMILESCOc1ccc2[nH]c(C(=O)N3C[C@@H](Cc4ccccn4)[C@H](O)C3)c(C)c2c1
InChIInChI=1S/C21H23N3O3/c1-13-17-10-16(27-2)6-7-18(17)23-20(13)21(26)24-11-14(19(25)12-24)9-15-5-3-4-8-22-15/h3-8,10,14,19,23,25H,9,11-12H2,1-2H3/t14-,19-/m1/s1
InChIKeyRIEHAUNOJJJMOJ-AUUYWEPGSA-N
MW365.43 g/mol
LogP2.56
Rot. Bonds4

About [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone

[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone (PubChem CID 155912601) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone
PubChem CID155912601
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone
SMILESCOc1ccc2[nH]c(C(=O)N3C[C@@H](Cc4ccccn4)[C@H](O)C3)c(C)c2c1
InChIInChI=1S/C21H23N3O3/c1-13-17-10-16(27-2)6-7-18(17)23-20(13)21(26)24-11-14(19(25)12-24)9-15-5-3-4-8-22-15/h3-8,10,14,19,23,25H,9,11-12H2,1-2H3/t14-,19-/m1/s1
InChIKeyRIEHAUNOJJJMOJ-AUUYWEPGSA-N
XLogP2.56
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(3,5-dimethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 134707001
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 134697794
(5-methoxy-3-methyl-1H-indol-2-yl)-(3-phenoxypyrrolidin-1-yl)methanone
CID 119062680
(2,6-dimethyl-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135103697
3-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
CID 134696964
(5-methoxy-3-methyl-1H-indol-2-yl)-[4-(thian-4-yl)piperazin-1-yl]methanone
CID 74244391
[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone
CID 56740155
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
CID 134703358
1-[(2-fluorophenyl)methyl]-4-(5-methoxy-3-methyl-1H-indole-2-carbonyl)piperazin-2-one
CID 28925113
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
CID 134701603
(3S)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-methyl-N-(2-pyridin-2-ylethyl)piperidin-3-amine
CID 29085132
1'-(5-methoxy-3-methyl-1H-indole-2-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 68811952

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone?
The IUPAC name of [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone (CID 155912601) is [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone?
The canonical SMILES for [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone is COc1ccc2[nH]c(C(=O)N3C[C@@H](Cc4ccccn4)[C@H](O)C3)c(C)c2c1.
What is the InChIKey of [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone?
The InChIKey is RIEHAUNOJJJMOJ-AUUYWEPGSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-13-17-10-16(27-2)6-7-18(17)23-20(13)21(26)24-11-14(19(25)12-24)9-15-5-3-4-8-22-15/h3-8,10,14,19,23,25H,9,11-12H2,1-2H3/t14-,19-/m1/s1.
What are the key properties of [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone?
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone has a molecular weight of 365.43 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone is sourced from PubChem (CID 155912601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).