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

C28H35ClN4O6S — CID 155564152

IUPACpropan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(4-methylpiperazin-1-yl)indole-2-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonylacetate
SMILESCC(C)OC(=O)CS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cc3c(Cl)cc(N4CCN(C)CC4)cc3n2C)cc1
InChIInChI=1S/C28H35ClN4O6S/c1-18(2)39-27(35)17-40(37,38)21-7-5-19(6-8-21)24(16-34)30-28(36)26-15-22-23(29)13-20(14-25(22)32(26)4)33-11-9-31(3)10-12-33/h5-8,13-15,18,24,34H,9-12,16-17H2,1-4H3,(H,30,36)/t24-/m0/s1
InChIKeyNBYFFXROBPRPEY-DEOSSOPVSA-N
MW591.13 g/mol
LogP2.77
Rot. Bonds9

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

propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(4-methylpiperazin-1-yl)indole-2-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonylacetate (PubChem CID 155564152) has the molecular formula C28H35ClN4O6S and a molecular weight of 591.13 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(4-methylpiperazin-1-yl)indole-2-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(4-methylpiperazin-1-yl)indole-2-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonylacetate
PubChem CID155564152
Molecular FormulaC28H35ClN4O6S
Molecular Weight591.13 g/mol
Exact Mass590.20
IUPAC Namepropan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(4-methylpiperazin-1-yl)indole-2-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonylacetate
SMILESCC(C)OC(=O)CS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cc3c(Cl)cc(N4CCN(C)CC4)cc3n2C)cc1
InChIInChI=1S/C28H35ClN4O6S/c1-18(2)39-27(35)17-40(37,38)21-7-5-19(6-8-21)24(16-34)30-28(36)26-15-22-23(29)13-20(14-25(22)32(26)4)33-11-9-31(3)10-12-33/h5-8,13-15,18,24,34H,9-12,16-17H2,1-4H3,(H,30,36)/t24-/m0/s1
InChIKeyNBYFFXROBPRPEY-DEOSSOPVSA-N
XLogP2.77
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.13
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(4-methylpiperazin-1-yl)indole-2-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonylacetate with MolForge

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Related Compounds

2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid
CID 138756831
ethyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate
CID 138911337
US11304929, Example 03-002
CID 155547066
US11304929, Example 01-013
CID 155553363
US11304929, Example 05-017
CID 142427653
US11304929, Example 01-035
CID 142427647
US11304929, Example 13-009
CID 142427676
US11304929, Example 05-011
CID 142427689
US11304929, Example 12-003
CID 142427693
US11304929, Example 09-025
CID 142427706
US11304929, Example 09-031
CID 142427712
US11304929, Example 09-020
CID 142427716

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(4-methylpiperazin-1-yl)indole-2-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonylacetate?
The IUPAC name of propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(4-methylpiperazin-1-yl)indole-2-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonylacetate (CID 155564152) is propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(4-methylpiperazin-1-yl)indole-2-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonylacetate.
What is the SMILES notation for propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(4-methylpiperazin-1-yl)indole-2-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonylacetate?
The canonical SMILES for propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(4-methylpiperazin-1-yl)indole-2-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonylacetate is CC(C)OC(=O)CS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cc3c(Cl)cc(N4CCN(C)CC4)cc3n2C)cc1.
What is the InChIKey of propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(4-methylpiperazin-1-yl)indole-2-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonylacetate?
The InChIKey is NBYFFXROBPRPEY-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H35ClN4O6S/c1-18(2)39-27(35)17-40(37,38)21-7-5-19(6-8-21)24(16-34)30-28(36)26-15-22-23(29)13-20(14-25(22)32(26)4)33-11-9-31(3)10-12-33/h5-8,13-15,18,24,34H,9-12,16-17H2,1-4H3,(H,30,36)/t24-/m0/s1.
What are the key properties of propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(4-methylpiperazin-1-yl)indole-2-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonylacetate?
propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(4-methylpiperazin-1-yl)indole-2-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonylacetate has a molecular weight of 591.13 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(4-methylpiperazin-1-yl)indole-2-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonylacetate is sourced from PubChem (CID 155564152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).