1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone

C30H30F3N3O4 — CID 134230917

IUPAC1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone
SMILESCOc1ccc(-c2[nH]c3ccc(C4CCN(C(=O)COc5cccnc5)CC4)cc3c2CC(F)(F)F)cc1OC
InChIInChI=1S/C30H30F3N3O4/c1-38-26-8-6-21(15-27(26)39-2)29-24(16-30(31,32)33)23-14-20(5-7-25(23)35-29)19-9-12-36(13-10-19)28(37)18-40-22-4-3-11-34-17-22/h3-8,11,14-15,17,19,35H,9-10,12-13,16,18H2,1-2H3
InChIKeyRFAGGPNNBAZQRQ-UHFFFAOYSA-N
MW553.58 g/mol
LogP6.14
Rot. Bonds8

About 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone

1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone (PubChem CID 134230917) has the molecular formula C30H30F3N3O4 and a molecular weight of 553.58 g/mol. Its IUPAC name is 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone.

Molecular Properties

Compound Name1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone
PubChem CID134230917
Molecular FormulaC30H30F3N3O4
Molecular Weight553.58 g/mol
Exact Mass553.22
IUPAC Name1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone
SMILESCOc1ccc(-c2[nH]c3ccc(C4CCN(C(=O)COc5cccnc5)CC4)cc3c2CC(F)(F)F)cc1OC
InChIInChI=1S/C30H30F3N3O4/c1-38-26-8-6-21(15-27(26)39-2)29-24(16-30(31,32)33)23-14-20(5-7-25(23)35-29)19-9-12-36(13-10-19)28(37)18-40-22-4-3-11-34-17-22/h3-8,11,14-15,17,19,35H,9-10,12-13,16,18H2,1-2H3
InChIKeyRFAGGPNNBAZQRQ-UHFFFAOYSA-N
XLogP6.14
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.58
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone?
The IUPAC name of 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone (CID 134230917) is 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone.
What is the SMILES notation for 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone?
The canonical SMILES for 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone is COc1ccc(-c2[nH]c3ccc(C4CCN(C(=O)COc5cccnc5)CC4)cc3c2CC(F)(F)F)cc1OC.
What is the InChIKey of 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone?
The InChIKey is RFAGGPNNBAZQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O4/c1-38-26-8-6-21(15-27(26)39-2)29-24(16-30(31,32)33)23-14-20(5-7-25(23)35-29)19-9-12-36(13-10-19)28(37)18-40-22-4-3-11-34-17-22/h3-8,11,14-15,17,19,35H,9-10,12-13,16,18H2,1-2H3.
What are the key properties of 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone?
1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone has a molecular weight of 553.58 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone is sourced from PubChem (CID 134230917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).