2-[2-(difluoromethoxy)-4-pyridinyl]-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole

C30H40F2N4O — CID 134329892

IUPAC2-[2-(difluoromethoxy)-4-pyridinyl]-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole
SMILESCCc1c(-c2ccnc(OC(F)F)c2)[nH]c2ccc(C3CCN(C4CCN(CC(C)C)CC4)CC3)cc12
InChIInChI=1S/C30H40F2N4O/c1-4-25-26-17-22(5-6-27(26)34-29(25)23-7-12-33-28(18-23)37-30(31)32)21-8-15-36(16-9-21)24-10-13-35(14-11-24)19-20(2)3/h5-7,12,17-18,20-21,24,30,34H,4,8-11,13-16,19H2,1-3H3
InChIKeyBCQZTFRVRGGHDT-UHFFFAOYSA-N
MW510.67 g/mol
LogP6.69
Rot. Bonds8

About 2-[2-(difluoromethoxy)-4-pyridinyl]-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole

2-[2-(difluoromethoxy)-4-pyridinyl]-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole (PubChem CID 134329892) has the molecular formula C30H40F2N4O and a molecular weight of 510.67 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)-4-pyridinyl]-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)-4-pyridinyl]-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole
PubChem CID134329892
Molecular FormulaC30H40F2N4O
Molecular Weight510.67 g/mol
Exact Mass510.32
IUPAC Name2-[2-(difluoromethoxy)-4-pyridinyl]-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole
SMILESCCc1c(-c2ccnc(OC(F)F)c2)[nH]c2ccc(C3CCN(C4CCN(CC(C)C)CC4)CC3)cc12
InChIInChI=1S/C30H40F2N4O/c1-4-25-26-17-22(5-6-27(26)34-29(25)23-7-12-33-28(18-23)37-30(31)32)21-8-15-36(16-9-21)24-10-13-35(14-11-24)19-20(2)3/h5-7,12,17-18,20-21,24,30,34H,4,8-11,13-16,19H2,1-3H3
InChIKeyBCQZTFRVRGGHDT-UHFFFAOYSA-N
XLogP6.69
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)-4-pyridinyl]-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole?
The IUPAC name of 2-[2-(difluoromethoxy)-4-pyridinyl]-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole (CID 134329892) is 2-[2-(difluoromethoxy)-4-pyridinyl]-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole.
What is the SMILES notation for 2-[2-(difluoromethoxy)-4-pyridinyl]-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole?
The canonical SMILES for 2-[2-(difluoromethoxy)-4-pyridinyl]-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole is CCc1c(-c2ccnc(OC(F)F)c2)[nH]c2ccc(C3CCN(C4CCN(CC(C)C)CC4)CC3)cc12.
What is the InChIKey of 2-[2-(difluoromethoxy)-4-pyridinyl]-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole?
The InChIKey is BCQZTFRVRGGHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N4O/c1-4-25-26-17-22(5-6-27(26)34-29(25)23-7-12-33-28(18-23)37-30(31)32)21-8-15-36(16-9-21)24-10-13-35(14-11-24)19-20(2)3/h5-7,12,17-18,20-21,24,30,34H,4,8-11,13-16,19H2,1-3H3.
What are the key properties of 2-[2-(difluoromethoxy)-4-pyridinyl]-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole?
2-[2-(difluoromethoxy)-4-pyridinyl]-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole has a molecular weight of 510.67 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)-4-pyridinyl]-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole is sourced from PubChem (CID 134329892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).