methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]propanoate

C26H31N5O5S — CID 58509260

IUPACmethyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]propanoate
SMILESCOC(=O)CCC1CCCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3[nH]ccc23)C1
InChIInChI=1S/C26H31N5O5S/c1-36-25(32)10-9-19-5-3-15-31(18-19)26(33)23(12-16-30-14-4-6-20(30)17-27)29-37(34,35)24-8-2-7-22-21(24)11-13-28-22/h2,4,6-8,11,13-14,19,23,28-29H,3,5,9-10,12,15-16,18H2,1H3
InChIKeyAKGKPJPCPVBNSO-UHFFFAOYSA-N
MW525.63 g/mol
LogP2.77
Rot. Bonds10

About methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]propanoate

methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]propanoate (PubChem CID 58509260) has the molecular formula C26H31N5O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]propanoate
PubChem CID58509260
Molecular FormulaC26H31N5O5S
Molecular Weight525.63 g/mol
Exact Mass525.20
IUPAC Namemethyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]propanoate
SMILESCOC(=O)CCC1CCCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3[nH]ccc23)C1
InChIInChI=1S/C26H31N5O5S/c1-36-25(32)10-9-19-5-3-15-31(18-19)26(33)23(12-16-30-14-4-6-20(30)17-27)29-37(34,35)24-8-2-7-22-21(24)11-13-28-22/h2,4,6-8,11,13-14,19,23,28-29H,3,5,9-10,12,15-16,18H2,1H3
InChIKeyAKGKPJPCPVBNSO-UHFFFAOYSA-N
XLogP2.77
TPSA137.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]prop-2-enoate
CID 76807879
N-[4-(2-cyanopyrrol-1-yl)-1-(4-fluoropiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 58509283
N-[4-(2-cyanopyrrol-1-yl)-1-(1,4-oxazepan-4-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 58509167
2-[1-[4-(2-aminopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]acetic acid
CID 70963678
1H-indole-4-sulfonamide;methyl 1-[2-[(3-chloro-1H-indol-4-yl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)butanoyl]piperidine-4-carboxylate
CID 66885033
2-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonic acid
CID 58509352
4-[1-[4-(2-chlorophenyl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]butanoic acid
CID 58504857
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]naphthalene-1-sulfonamide
CID 58509360
3-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 58509126
1-[4-(3-hydroxypiperidin-1-yl)-3-(1H-indol-4-ylsulfanylamino)-4-oxobutyl]pyrrole-2-carbonitrile
CID 143877375
4-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]-1H-indole-7-carboxylic acid
CID 58509054
N-[4-(2-aminopyrrol-1-yl)-1-[4-(2-hydroxyacetyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 70963687

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]propanoate?
The IUPAC name of methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]propanoate (CID 58509260) is methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]propanoate is COC(=O)CCC1CCCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3[nH]ccc23)C1.
What is the InChIKey of methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]propanoate?
The InChIKey is AKGKPJPCPVBNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S/c1-36-25(32)10-9-19-5-3-15-31(18-19)26(33)23(12-16-30-14-4-6-20(30)17-27)29-37(34,35)24-8-2-7-22-21(24)11-13-28-22/h2,4,6-8,11,13-14,19,23,28-29H,3,5,9-10,12,15-16,18H2,1H3.
What are the key properties of methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]propanoate?
methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]propanoate has a molecular weight of 525.63 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]propanoate is sourced from PubChem (CID 58509260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).