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

C32H46N4O — CID 134329357

IUPAC3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(2-propan-2-yloxy-4-pyridinyl)-1H-indole
SMILESCCc1c(-c2ccnc(OC(C)C)c2)[nH]c2ccc(C3CCN(C4CCN(CC(C)C)CC4)CC3)cc12
InChIInChI=1S/C32H46N4O/c1-6-28-29-19-25(7-8-30(29)34-32(28)26-9-14-33-31(20-26)37-23(4)5)24-10-17-36(18-11-24)27-12-15-35(16-13-27)21-22(2)3/h7-9,14,19-20,22-24,27,34H,6,10-13,15-18,21H2,1-5H3
InChIKeyBZKKHCIMWAFYFR-UHFFFAOYSA-N
MW502.75 g/mol
LogP6.88
Rot. Bonds8

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

3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(2-propan-2-yloxy-4-pyridinyl)-1H-indole (PubChem CID 134329357) has the molecular formula C32H46N4O and a molecular weight of 502.75 g/mol. Its IUPAC name is 3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(2-propan-2-yloxy-4-pyridinyl)-1H-indole.

Molecular Properties

Compound Name3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(2-propan-2-yloxy-4-pyridinyl)-1H-indole
PubChem CID134329357
Molecular FormulaC32H46N4O
Molecular Weight502.75 g/mol
Exact Mass502.37
IUPAC Name3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(2-propan-2-yloxy-4-pyridinyl)-1H-indole
SMILESCCc1c(-c2ccnc(OC(C)C)c2)[nH]c2ccc(C3CCN(C4CCN(CC(C)C)CC4)CC3)cc12
InChIInChI=1S/C32H46N4O/c1-6-28-29-19-25(7-8-30(29)34-32(28)26-9-14-33-31(20-26)37-23(4)5)24-10-17-36(18-11-24)27-12-15-35(16-13-27)21-22(2)3/h7-9,14,19-20,22-24,27,34H,6,10-13,15-18,21H2,1-5H3
InChIKeyBZKKHCIMWAFYFR-UHFFFAOYSA-N
XLogP6.88
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.75
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(2-propan-2-yloxy-4-pyridinyl)-1H-indole?
The IUPAC name of 3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(2-propan-2-yloxy-4-pyridinyl)-1H-indole (CID 134329357) is 3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(2-propan-2-yloxy-4-pyridinyl)-1H-indole.
What is the SMILES notation for 3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(2-propan-2-yloxy-4-pyridinyl)-1H-indole?
The canonical SMILES for 3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(2-propan-2-yloxy-4-pyridinyl)-1H-indole is CCc1c(-c2ccnc(OC(C)C)c2)[nH]c2ccc(C3CCN(C4CCN(CC(C)C)CC4)CC3)cc12.
What is the InChIKey of 3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(2-propan-2-yloxy-4-pyridinyl)-1H-indole?
The InChIKey is BZKKHCIMWAFYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O/c1-6-28-29-19-25(7-8-30(29)34-32(28)26-9-14-33-31(20-26)37-23(4)5)24-10-17-36(18-11-24)27-12-15-35(16-13-27)21-22(2)3/h7-9,14,19-20,22-24,27,34H,6,10-13,15-18,21H2,1-5H3.
What are the key properties of 3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(2-propan-2-yloxy-4-pyridinyl)-1H-indole?
3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(2-propan-2-yloxy-4-pyridinyl)-1H-indole has a molecular weight of 502.75 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(2-propan-2-yloxy-4-pyridinyl)-1H-indole is sourced from PubChem (CID 134329357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).