(6-methoxy-1H-indol-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone

C20H18F3N3O3 — CID 100738157

IUPAC(6-methoxy-1H-indol-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
SMILESCOc1ccc2cc(C(=O)N3CC[C@H](Oc4cc(C(F)(F)F)ccn4)C3)[nH]c2c1
InChIInChI=1S/C20H18F3N3O3/c1-28-14-3-2-12-8-17(25-16(12)10-14)19(27)26-7-5-15(11-26)29-18-9-13(4-6-24-18)20(21,22)23/h2-4,6,8-10,15,25H,5,7,11H2,1H3/t15-/m0/s1
InChIKeyPWKDPWPDPKKLCU-HNNXBMFYSA-N
MW405.38 g/mol
LogP3.88
Rot. Bonds4

About (6-methoxy-1H-indol-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone

(6-methoxy-1H-indol-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone (PubChem CID 100738157) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is (6-methoxy-1H-indol-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(6-methoxy-1H-indol-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
PubChem CID100738157
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name(6-methoxy-1H-indol-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
SMILESCOc1ccc2cc(C(=O)N3CC[C@H](Oc4cc(C(F)(F)F)ccn4)C3)[nH]c2c1
InChIInChI=1S/C20H18F3N3O3/c1-28-14-3-2-12-8-17(25-16(12)10-14)19(27)26-7-5-15(11-26)29-18-9-13(4-6-24-18)20(21,22)23/h2-4,6,8-10,15,25H,5,7,11H2,1H3/t15-/m0/s1
InChIKeyPWKDPWPDPKKLCU-HNNXBMFYSA-N
XLogP3.88
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-methoxy-1H-indol-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone?
The IUPAC name of (6-methoxy-1H-indol-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone (CID 100738157) is (6-methoxy-1H-indol-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (6-methoxy-1H-indol-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone?
The canonical SMILES for (6-methoxy-1H-indol-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone is COc1ccc2cc(C(=O)N3CC[C@H](Oc4cc(C(F)(F)F)ccn4)C3)[nH]c2c1.
What is the InChIKey of (6-methoxy-1H-indol-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone?
The InChIKey is PWKDPWPDPKKLCU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-28-14-3-2-12-8-17(25-16(12)10-14)19(27)26-7-5-15(11-26)29-18-9-13(4-6-24-18)20(21,22)23/h2-4,6,8-10,15,25H,5,7,11H2,1H3/t15-/m0/s1.
What are the key properties of (6-methoxy-1H-indol-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone?
(6-methoxy-1H-indol-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone has a molecular weight of 405.38 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-1H-indol-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 100738157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).