propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carbonyl]amino]ethyl]phenyl]sulfonylacetate

C27H29ClN4O5S — CID 142427646

IUPACpropan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carbonyl]amino]ethyl]phenyl]sulfonylacetate
SMILESCC(C)OC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(-c4cnn(C)c4)cc3n2C)cc1
InChIInChI=1S/C27H29ClN4O5S/c1-16(2)37-26(33)15-38(35,36)21-8-6-18(7-9-21)17(3)30-27(34)25-12-22-23(28)10-19(11-24(22)32(25)5)20-13-29-31(4)14-20/h6-14,16-17H,15H2,1-5H3,(H,30,34)/t17-/m1/s1
InChIKeyKWZGGJASGXKUBZ-QGZVFWFLSA-N
MW557.07 g/mol
LogP4.45
Rot. Bonds8

About propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carbonyl]amino]ethyl]phenyl]sulfonylacetate

propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carbonyl]amino]ethyl]phenyl]sulfonylacetate (PubChem CID 142427646) has the molecular formula C27H29ClN4O5S and a molecular weight of 557.07 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carbonyl]amino]ethyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carbonyl]amino]ethyl]phenyl]sulfonylacetate
PubChem CID142427646
Molecular FormulaC27H29ClN4O5S
Molecular Weight557.07 g/mol
Exact Mass556.15
IUPAC Namepropan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carbonyl]amino]ethyl]phenyl]sulfonylacetate
SMILESCC(C)OC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(-c4cnn(C)c4)cc3n2C)cc1
InChIInChI=1S/C27H29ClN4O5S/c1-16(2)37-26(33)15-38(35,36)21-8-6-18(7-9-21)17(3)30-27(34)25-12-22-23(28)10-19(11-24(22)32(25)5)20-13-29-31(4)14-20/h6-14,16-17H,15H2,1-5H3,(H,30,34)/t17-/m1/s1
InChIKeyKWZGGJASGXKUBZ-QGZVFWFLSA-N
XLogP4.45
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.07
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carbonyl]amino]ethyl]phenyl]sulfonylacetate?
The IUPAC name of propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carbonyl]amino]ethyl]phenyl]sulfonylacetate (CID 142427646) is propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carbonyl]amino]ethyl]phenyl]sulfonylacetate.
What is the SMILES notation for propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carbonyl]amino]ethyl]phenyl]sulfonylacetate?
The canonical SMILES for propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carbonyl]amino]ethyl]phenyl]sulfonylacetate is CC(C)OC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(-c4cnn(C)c4)cc3n2C)cc1.
What is the InChIKey of propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carbonyl]amino]ethyl]phenyl]sulfonylacetate?
The InChIKey is KWZGGJASGXKUBZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H29ClN4O5S/c1-16(2)37-26(33)15-38(35,36)21-8-6-18(7-9-21)17(3)30-27(34)25-12-22-23(28)10-19(11-24(22)32(25)5)20-13-29-31(4)14-20/h6-14,16-17H,15H2,1-5H3,(H,30,34)/t17-/m1/s1.
What are the key properties of propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carbonyl]amino]ethyl]phenyl]sulfonylacetate?
propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carbonyl]amino]ethyl]phenyl]sulfonylacetate has a molecular weight of 557.07 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carbonyl]amino]ethyl]phenyl]sulfonylacetate is sourced from PubChem (CID 142427646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).