N-[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide

C36H45N5O5S — CID 18768951

IUPACN-[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
SMILESCc1ccc(S(=O)(=O)C(c2c[nH]c3ccccc23)N2CCC(C#N)(NC(=O)C(CC(=O)N3CCOCC3)CC3CCCCC3)C2)cc1
InChIInChI=1S/C36H45N5O5S/c1-26-11-13-29(14-12-26)47(44,45)35(31-23-38-32-10-6-5-9-30(31)32)41-16-15-36(24-37,25-41)39-34(43)28(21-27-7-3-2-4-8-27)22-33(42)40-17-19-46-20-18-40/h5-6,9-14,23,27-28,35,38H,2-4,7-8,15-22,25H2,1H3,(H,39,43)
InChIKeySASHACRAAQAJRF-UHFFFAOYSA-N
MW659.85 g/mol
LogP4.87
Rot. Bonds10

About N-[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide

N-[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide (PubChem CID 18768951) has the molecular formula C36H45N5O5S and a molecular weight of 659.85 g/mol. Its IUPAC name is N-[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide.

Molecular Properties

Compound NameN-[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
PubChem CID18768951
Molecular FormulaC36H45N5O5S
Molecular Weight659.85 g/mol
Exact Mass659.31
IUPAC NameN-[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
SMILESCc1ccc(S(=O)(=O)C(c2c[nH]c3ccccc23)N2CCC(C#N)(NC(=O)C(CC(=O)N3CCOCC3)CC3CCCCC3)C2)cc1
InChIInChI=1S/C36H45N5O5S/c1-26-11-13-29(14-12-26)47(44,45)35(31-23-38-32-10-6-5-9-30(31)32)41-16-15-36(24-37,25-41)39-34(43)28(21-27-7-3-2-4-8-27)22-33(42)40-17-19-46-20-18-40/h5-6,9-14,23,27-28,35,38H,2-4,7-8,15-22,25H2,1H3,(H,39,43)
InChIKeySASHACRAAQAJRF-UHFFFAOYSA-N
XLogP4.87
TPSA135.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.85
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide?
The IUPAC name of N-[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide (CID 18768951) is N-[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide.
What is the SMILES notation for N-[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide?
The canonical SMILES for N-[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide is Cc1ccc(S(=O)(=O)C(c2c[nH]c3ccccc23)N2CCC(C#N)(NC(=O)C(CC(=O)N3CCOCC3)CC3CCCCC3)C2)cc1.
What is the InChIKey of N-[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide?
The InChIKey is SASHACRAAQAJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O5S/c1-26-11-13-29(14-12-26)47(44,45)35(31-23-38-32-10-6-5-9-30(31)32)41-16-15-36(24-37,25-41)39-34(43)28(21-27-7-3-2-4-8-27)22-33(42)40-17-19-46-20-18-40/h5-6,9-14,23,27-28,35,38H,2-4,7-8,15-22,25H2,1H3,(H,39,43).
What are the key properties of N-[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide?
N-[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide has a molecular weight of 659.85 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide is sourced from PubChem (CID 18768951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).