[1-[[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate

C32H39N5O6S — CID 90826325

IUPAC[1-[[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)C(c2c[nH]c3ccccc23)N2CCC(C#N)C2NC(=O)C(CC(C)C)OC(=O)N2CCOCC2)cc1
InChIInChI=1S/C32H39N5O6S/c1-21(2)18-28(43-32(39)36-14-16-42-17-15-36)30(38)35-29-23(19-33)12-13-37(29)31(26-20-34-27-7-5-4-6-25(26)27)44(40,41)24-10-8-22(3)9-11-24/h4-11,20-21,23,28-29,31,34H,12-18H2,1-3H3,(H,35,38)
InChIKeyVYUHROGJVTXFGC-UHFFFAOYSA-N
MW621.76 g/mol
LogP4.12
Rot. Bonds9

About [1-[[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate

[1-[[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate (PubChem CID 90826325) has the molecular formula C32H39N5O6S and a molecular weight of 621.76 g/mol. Its IUPAC name is [1-[[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[1-[[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
PubChem CID90826325
Molecular FormulaC32H39N5O6S
Molecular Weight621.76 g/mol
Exact Mass621.26
IUPAC Name[1-[[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)C(c2c[nH]c3ccccc23)N2CCC(C#N)C2NC(=O)C(CC(C)C)OC(=O)N2CCOCC2)cc1
InChIInChI=1S/C32H39N5O6S/c1-21(2)18-28(43-32(39)36-14-16-42-17-15-36)30(38)35-29-23(19-33)12-13-37(29)31(26-20-34-27-7-5-4-6-25(26)27)44(40,41)24-10-8-22(3)9-11-24/h4-11,20-21,23,28-29,31,34H,12-18H2,1-3H3,(H,35,38)
InChIKeyVYUHROGJVTXFGC-UHFFFAOYSA-N
XLogP4.12
TPSA144.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.76
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate with MolForge

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Related Compounds

N-[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 18768951
2-(1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 70160615
3-[(2-ethoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole
CID 162689482
4-methylbenzenesulfonic acid;(1R)-2-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]cyclopentane-1-carbonitrile
CID 159779812
(2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 137451312
(3R)-3-(1H-indol-3-yl)-N-[(3R)-oxan-3-yl]pentanamide
CID 51497863
4-methyl-2-(morpholine-4-carbonyloxy)pentanoic acid
CID 54452684
3-[(2-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole
CID 162689484
1H-indol-3-yl 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 4227873
N-[(2R)-2-(1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide
CID 101158082
[1-[[(2R,3S)-2-[(6S)-1,4-dioxaspiro[4.5]decan-6-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]amino]-4-methyl-1-oxopentan-2-yl] acetate
CID 132560492
4-methyl-N-[(2R)-4-methyl-1-[16-[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide
CID 124600524

Frequently Asked Questions

What is the IUPAC name of [1-[[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate?
The IUPAC name of [1-[[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate (CID 90826325) is [1-[[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate.
What is the SMILES notation for [1-[[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate?
The canonical SMILES for [1-[[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate is Cc1ccc(S(=O)(=O)C(c2c[nH]c3ccccc23)N2CCC(C#N)C2NC(=O)C(CC(C)C)OC(=O)N2CCOCC2)cc1.
What is the InChIKey of [1-[[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate?
The InChIKey is VYUHROGJVTXFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O6S/c1-21(2)18-28(43-32(39)36-14-16-42-17-15-36)30(38)35-29-23(19-33)12-13-37(29)31(26-20-34-27-7-5-4-6-25(26)27)44(40,41)24-10-8-22(3)9-11-24/h4-11,20-21,23,28-29,31,34H,12-18H2,1-3H3,(H,35,38).
What are the key properties of [1-[[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate?
[1-[[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate has a molecular weight of 621.76 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate is sourced from PubChem (CID 90826325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).