(3-methyloxetan-3-yl)methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate

C26H29ClN2O7S — CID 142427712

IUPAC(3-methyloxetan-3-yl)methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate
SMILESCc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OCC4(C)COC4)cc3)n(C)c2c1
InChIInChI=1S/C26H29ClN2O7S/c1-16-8-20(27)19-10-23(29(3)22(19)9-16)25(32)28-21(11-30)17-4-6-18(7-5-17)37(33,34)12-24(31)36-15-26(2)13-35-14-26/h4-10,21,30H,11-15H2,1-3H3,(H,28,32)/t21-/m1/s1
InChIKeyQXSAMGFSZVJMIF-OAQYLSRUSA-N
MW549.05 g/mol
LogP2.96
Rot. Bonds9

About (3-methyloxetan-3-yl)methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate

(3-methyloxetan-3-yl)methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate (PubChem CID 142427712) has the molecular formula C26H29ClN2O7S and a molecular weight of 549.05 g/mol. Its IUPAC name is (3-methyloxetan-3-yl)methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Name(3-methyloxetan-3-yl)methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate
PubChem CID142427712
Molecular FormulaC26H29ClN2O7S
Molecular Weight549.05 g/mol
Exact Mass548.14
IUPAC Name(3-methyloxetan-3-yl)methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate
SMILESCc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OCC4(C)COC4)cc3)n(C)c2c1
InChIInChI=1S/C26H29ClN2O7S/c1-16-8-20(27)19-10-23(29(3)22(19)9-16)25(32)28-21(11-30)17-4-6-18(7-5-17)37(33,34)12-24(31)36-15-26(2)13-35-14-26/h4-10,21,30H,11-15H2,1-3H3,(H,28,32)/t21-/m1/s1
InChIKeyQXSAMGFSZVJMIF-OAQYLSRUSA-N
XLogP2.96
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.05
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl)methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate?
The IUPAC name of (3-methyloxetan-3-yl)methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate (CID 142427712) is (3-methyloxetan-3-yl)methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate.
What is the SMILES notation for (3-methyloxetan-3-yl)methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate?
The canonical SMILES for (3-methyloxetan-3-yl)methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate is Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OCC4(C)COC4)cc3)n(C)c2c1.
What is the InChIKey of (3-methyloxetan-3-yl)methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate?
The InChIKey is QXSAMGFSZVJMIF-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H29ClN2O7S/c1-16-8-20(27)19-10-23(29(3)22(19)9-16)25(32)28-21(11-30)17-4-6-18(7-5-17)37(33,34)12-24(31)36-15-26(2)13-35-14-26/h4-10,21,30H,11-15H2,1-3H3,(H,28,32)/t21-/m1/s1.
What are the key properties of (3-methyloxetan-3-yl)methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate?
(3-methyloxetan-3-yl)methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate has a molecular weight of 549.05 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl)methyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate is sourced from PubChem (CID 142427712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).