[3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(2,4-difluorophenyl)methanone

C31H38F2N2O2 — CID 21313419

IUPAC[3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(2,4-difluorophenyl)methanone
SMILESCOc1ccc2c(c1)c(CCN1CCCCC1CC1CCCCC1)c(C)n2C(=O)c1ccc(F)cc1F
InChIInChI=1S/C31H38F2N2O2/c1-21-26(15-17-34-16-7-6-10-24(34)18-22-8-4-3-5-9-22)28-20-25(37-2)12-14-30(28)35(21)31(36)27-13-11-23(32)19-29(27)33/h11-14,19-20,22,24H,3-10,15-18H2,1-2H3
InChIKeyCAXMVGDNLFFKIS-UHFFFAOYSA-N
MW508.65 g/mol
LogP7.29
Rot. Bonds7

About [3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(2,4-difluorophenyl)methanone

[3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(2,4-difluorophenyl)methanone (PubChem CID 21313419) has the molecular formula C31H38F2N2O2 and a molecular weight of 508.65 g/mol. Its IUPAC name is [3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(2,4-difluorophenyl)methanone
PubChem CID21313419
Molecular FormulaC31H38F2N2O2
Molecular Weight508.65 g/mol
Exact Mass508.29
IUPAC Name[3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(2,4-difluorophenyl)methanone
SMILESCOc1ccc2c(c1)c(CCN1CCCCC1CC1CCCCC1)c(C)n2C(=O)c1ccc(F)cc1F
InChIInChI=1S/C31H38F2N2O2/c1-21-26(15-17-34-16-7-6-10-24(34)18-22-8-4-3-5-9-22)28-20-25(37-2)12-14-30(28)35(21)31(36)27-13-11-23(32)19-29(27)33/h11-14,19-20,22,24H,3-10,15-18H2,1-2H3
InChIKeyCAXMVGDNLFFKIS-UHFFFAOYSA-N
XLogP7.29
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.65
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(2,4-difluorophenyl)methanone?
The IUPAC name of [3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(2,4-difluorophenyl)methanone (CID 21313419) is [3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(2,4-difluorophenyl)methanone.
What is the SMILES notation for [3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(2,4-difluorophenyl)methanone?
The canonical SMILES for [3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(2,4-difluorophenyl)methanone is COc1ccc2c(c1)c(CCN1CCCCC1CC1CCCCC1)c(C)n2C(=O)c1ccc(F)cc1F.
What is the InChIKey of [3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(2,4-difluorophenyl)methanone?
The InChIKey is CAXMVGDNLFFKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N2O2/c1-21-26(15-17-34-16-7-6-10-24(34)18-22-8-4-3-5-9-22)28-20-25(37-2)12-14-30(28)35(21)31(36)27-13-11-23(32)19-29(27)33/h11-14,19-20,22,24H,3-10,15-18H2,1-2H3.
What are the key properties of [3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(2,4-difluorophenyl)methanone?
[3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 508.65 g/mol, XLogP of 7.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 21313419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).