[(3S,4S)-3-methoxy-4-(1-methyltriazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone

C18H21N5O2 — CID 167898910

IUPAC[(3S,4S)-3-methoxy-4-(1-methyltriazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone
SMILESCO[C@@H]1CN(C(=O)c2c(C)[nH]c3ccccc23)C[C@H]1c1cn(C)nn1
InChIInChI=1S/C18H21N5O2/c1-11-17(12-6-4-5-7-14(12)19-11)18(24)23-8-13(16(10-23)25-3)15-9-22(2)21-20-15/h4-7,9,13,16,19H,8,10H2,1-3H3/t13-,16+/m0/s1
InChIKeyLVRQCMMBHBLCLT-XJKSGUPXSA-N
MW339.40 g/mol
LogP1.86
Rot. Bonds3

About [(3S,4S)-3-methoxy-4-(1-methyltriazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone

[(3S,4S)-3-methoxy-4-(1-methyltriazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone (PubChem CID 167898910) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is [(3S,4S)-3-methoxy-4-(1-methyltriazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-methoxy-4-(1-methyltriazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone
PubChem CID167898910
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name[(3S,4S)-3-methoxy-4-(1-methyltriazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone
SMILESCO[C@@H]1CN(C(=O)c2c(C)[nH]c3ccccc23)C[C@H]1c1cn(C)nn1
InChIInChI=1S/C18H21N5O2/c1-11-17(12-6-4-5-7-14(12)19-11)18(24)23-8-13(16(10-23)25-3)15-9-22(2)21-20-15/h4-7,9,13,16,19H,8,10H2,1-3H3/t13-,16+/m0/s1
InChIKeyLVRQCMMBHBLCLT-XJKSGUPXSA-N
XLogP1.86
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-methoxy-4-(1-methyltriazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone?
The IUPAC name of [(3S,4S)-3-methoxy-4-(1-methyltriazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone (CID 167898910) is [(3S,4S)-3-methoxy-4-(1-methyltriazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-methoxy-4-(1-methyltriazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone?
The canonical SMILES for [(3S,4S)-3-methoxy-4-(1-methyltriazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone is CO[C@@H]1CN(C(=O)c2c(C)[nH]c3ccccc23)C[C@H]1c1cn(C)nn1.
What is the InChIKey of [(3S,4S)-3-methoxy-4-(1-methyltriazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone?
The InChIKey is LVRQCMMBHBLCLT-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-11-17(12-6-4-5-7-14(12)19-11)18(24)23-8-13(16(10-23)25-3)15-9-22(2)21-20-15/h4-7,9,13,16,19H,8,10H2,1-3H3/t13-,16+/m0/s1.
What are the key properties of [(3S,4S)-3-methoxy-4-(1-methyltriazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone?
[(3S,4S)-3-methoxy-4-(1-methyltriazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone has a molecular weight of 339.40 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-methoxy-4-(1-methyltriazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone is sourced from PubChem (CID 167898910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).