[7-methoxy-1-[3-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]-phenylmethanone

C31H31N5O3 — CID 58967696

IUPAC[7-methoxy-1-[3-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]-phenylmethanone
SMILESCOc1cccc2c(C(=O)c3ccccc3)cn(CCCN3CCC(c4nc(-c5ccncc5)no4)CC3)c12
InChIInChI=1S/C31H31N5O3/c1-38-27-10-5-9-25-26(29(37)22-7-3-2-4-8-22)21-36(28(25)27)18-6-17-35-19-13-24(14-20-35)31-33-30(34-39-31)23-11-15-32-16-12-23/h2-5,7-12,15-16,21,24H,6,13-14,17-20H2,1H3
InChIKeyKYKSBCFGHLJRHQ-UHFFFAOYSA-N
MW521.62 g/mol
LogP5.60
Rot. Bonds9

About [7-methoxy-1-[3-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]-phenylmethanone

[7-methoxy-1-[3-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]-phenylmethanone (PubChem CID 58967696) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is [7-methoxy-1-[3-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[7-methoxy-1-[3-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]-phenylmethanone
PubChem CID58967696
Molecular FormulaC31H31N5O3
Molecular Weight521.62 g/mol
Exact Mass521.24
IUPAC Name[7-methoxy-1-[3-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]-phenylmethanone
SMILESCOc1cccc2c(C(=O)c3ccccc3)cn(CCCN3CCC(c4nc(-c5ccncc5)no4)CC3)c12
InChIInChI=1S/C31H31N5O3/c1-38-27-10-5-9-25-26(29(37)22-7-3-2-4-8-22)21-36(28(25)27)18-6-17-35-19-13-24(14-20-35)31-33-30(34-39-31)23-11-15-32-16-12-23/h2-5,7-12,15-16,21,24H,6,13-14,17-20H2,1H3
InChIKeyKYKSBCFGHLJRHQ-UHFFFAOYSA-N
XLogP5.60
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [7-methoxy-1-[3-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]-phenylmethanone?
The IUPAC name of [7-methoxy-1-[3-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]-phenylmethanone (CID 58967696) is [7-methoxy-1-[3-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]-phenylmethanone.
What is the SMILES notation for [7-methoxy-1-[3-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]-phenylmethanone?
The canonical SMILES for [7-methoxy-1-[3-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]-phenylmethanone is COc1cccc2c(C(=O)c3ccccc3)cn(CCCN3CCC(c4nc(-c5ccncc5)no4)CC3)c12.
What is the InChIKey of [7-methoxy-1-[3-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]-phenylmethanone?
The InChIKey is KYKSBCFGHLJRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3/c1-38-27-10-5-9-25-26(29(37)22-7-3-2-4-8-22)21-36(28(25)27)18-6-17-35-19-13-24(14-20-35)31-33-30(34-39-31)23-11-15-32-16-12-23/h2-5,7-12,15-16,21,24H,6,13-14,17-20H2,1H3.
What are the key properties of [7-methoxy-1-[3-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]-phenylmethanone?
[7-methoxy-1-[3-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]-phenylmethanone has a molecular weight of 521.62 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methoxy-1-[3-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]-phenylmethanone is sourced from PubChem (CID 58967696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).