5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2R)-1-oxo-1-(pyrimidin-4-ylmethylamino)propan-2-yl]-1H-indole-2-carboxamide

C25H24ClN5O4S — CID 134815447

IUPAC5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2R)-1-oxo-1-(pyrimidin-4-ylmethylamino)propan-2-yl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)C(=O)NCc3ccncn3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C25H24ClN5O4S/c1-14-8-15(2)10-19(9-14)36(34,35)23-20-11-17(26)4-5-21(20)31-22(23)25(33)30-16(3)24(32)28-12-18-6-7-27-13-29-18/h4-11,13,16,31H,12H2,1-3H3,(H,28,32)(H,30,33)/t16-/m1/s1
InChIKeyIIHJPMNOLFWOFY-MRXNPFEDSA-N
MW526.02 g/mol
LogP3.50
Rot. Bonds7

About 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2R)-1-oxo-1-(pyrimidin-4-ylmethylamino)propan-2-yl]-1H-indole-2-carboxamide

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2R)-1-oxo-1-(pyrimidin-4-ylmethylamino)propan-2-yl]-1H-indole-2-carboxamide (PubChem CID 134815447) has the molecular formula C25H24ClN5O4S and a molecular weight of 526.02 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2R)-1-oxo-1-(pyrimidin-4-ylmethylamino)propan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2R)-1-oxo-1-(pyrimidin-4-ylmethylamino)propan-2-yl]-1H-indole-2-carboxamide
PubChem CID134815447
Molecular FormulaC25H24ClN5O4S
Molecular Weight526.02 g/mol
Exact Mass525.12
IUPAC Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2R)-1-oxo-1-(pyrimidin-4-ylmethylamino)propan-2-yl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)C(=O)NCc3ccncn3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C25H24ClN5O4S/c1-14-8-15(2)10-19(9-14)36(34,35)23-20-11-17(26)4-5-21(20)31-22(23)25(33)30-16(3)24(32)28-12-18-6-7-27-13-29-18/h4-11,13,16,31H,12H2,1-3H3,(H,28,32)(H,30,33)/t16-/m1/s1
InChIKeyIIHJPMNOLFWOFY-MRXNPFEDSA-N
XLogP3.50
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.02
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2R)-1-oxo-1-(pyrimidin-4-ylmethylamino)propan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2R)-1-oxo-1-(pyrimidin-4-ylmethylamino)propan-2-yl]-1H-indole-2-carboxamide (CID 134815447) is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2R)-1-oxo-1-(pyrimidin-4-ylmethylamino)propan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2R)-1-oxo-1-(pyrimidin-4-ylmethylamino)propan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2R)-1-oxo-1-(pyrimidin-4-ylmethylamino)propan-2-yl]-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)C(=O)NCc3ccncn3)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2R)-1-oxo-1-(pyrimidin-4-ylmethylamino)propan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is IIHJPMNOLFWOFY-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H24ClN5O4S/c1-14-8-15(2)10-19(9-14)36(34,35)23-20-11-17(26)4-5-21(20)31-22(23)25(33)30-16(3)24(32)28-12-18-6-7-27-13-29-18/h4-11,13,16,31H,12H2,1-3H3,(H,28,32)(H,30,33)/t16-/m1/s1.
What are the key properties of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2R)-1-oxo-1-(pyrimidin-4-ylmethylamino)propan-2-yl]-1H-indole-2-carboxamide?
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2R)-1-oxo-1-(pyrimidin-4-ylmethylamino)propan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 526.02 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2R)-1-oxo-1-(pyrimidin-4-ylmethylamino)propan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 134815447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).