3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-5-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-indole-7-carboxamide

C28H36N4O4S — CID 46892521

IUPAC3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-5-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-indole-7-carboxamide
SMILESCOCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccc5c(c4)CN(C(C)C)C5)cc23)CC1
InChIInChI=1S/C28H36N4O4S/c1-18(2)31-16-21-5-4-20(12-23(21)17-31)22-13-24-26(15-30-27(24)25(14-22)28(29)33)19-6-8-32(9-7-19)37(34,35)11-10-36-3/h4-5,12-15,18-19,30H,6-11,16-17H2,1-3H3,(H2,29,33)
InChIKeyMIOVSLZOPXPVMZ-UHFFFAOYSA-N
MW524.69 g/mol
LogP3.81
Rot. Bonds8

About 3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-5-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-indole-7-carboxamide

3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-5-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-indole-7-carboxamide (PubChem CID 46892521) has the molecular formula C28H36N4O4S and a molecular weight of 524.69 g/mol. Its IUPAC name is 3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-5-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-5-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-indole-7-carboxamide
PubChem CID46892521
Molecular FormulaC28H36N4O4S
Molecular Weight524.69 g/mol
Exact Mass524.25
IUPAC Name3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-5-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-indole-7-carboxamide
SMILESCOCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccc5c(c4)CN(C(C)C)C5)cc23)CC1
InChIInChI=1S/C28H36N4O4S/c1-18(2)31-16-21-5-4-20(12-23(21)17-31)22-13-24-26(15-30-27(24)25(14-22)28(29)33)19-6-8-32(9-7-19)37(34,35)11-10-36-3/h4-5,12-15,18-19,30H,6-11,16-17H2,1-3H3,(H2,29,33)
InChIKeyMIOVSLZOPXPVMZ-UHFFFAOYSA-N
XLogP3.81
TPSA108.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-5-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-indole-7-carboxamide?
The IUPAC name of 3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-5-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-indole-7-carboxamide (CID 46892521) is 3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-5-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-5-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-5-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-indole-7-carboxamide is COCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccc5c(c4)CN(C(C)C)C5)cc23)CC1.
What is the InChIKey of 3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-5-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-indole-7-carboxamide?
The InChIKey is MIOVSLZOPXPVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4S/c1-18(2)31-16-21-5-4-20(12-23(21)17-31)22-13-24-26(15-30-27(24)25(14-22)28(29)33)19-6-8-32(9-7-19)37(34,35)11-10-36-3/h4-5,12-15,18-19,30H,6-11,16-17H2,1-3H3,(H2,29,33).
What are the key properties of 3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-5-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-indole-7-carboxamide?
3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-5-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-indole-7-carboxamide has a molecular weight of 524.69 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-5-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 46892521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).