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

C24H22ClN5O4S — CID 134815399

IUPAC5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(=O)NCc3ccncn3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C24H22ClN5O4S/c1-14-7-15(2)9-18(8-14)35(33,34)23-19-10-16(25)3-4-20(19)30-22(23)24(32)28-12-21(31)27-11-17-5-6-26-13-29-17/h3-10,13,30H,11-12H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyUOFOFJVZCAFBTI-UHFFFAOYSA-N
MW511.99 g/mol
LogP3.11
Rot. Bonds7

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

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide (PubChem CID 134815399) has the molecular formula C24H22ClN5O4S and a molecular weight of 511.99 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide
PubChem CID134815399
Molecular FormulaC24H22ClN5O4S
Molecular Weight511.99 g/mol
Exact Mass511.11
IUPAC Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(=O)NCc3ccncn3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C24H22ClN5O4S/c1-14-7-15(2)9-18(8-14)35(33,34)23-19-10-16(25)3-4-20(19)30-22(23)24(32)28-12-21(31)27-11-17-5-6-26-13-29-17/h3-10,13,30H,11-12H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyUOFOFJVZCAFBTI-UHFFFAOYSA-N
XLogP3.11
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 53.11
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-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide (CID 134815399) is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(=O)NCc3ccncn3)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide?
The InChIKey is UOFOFJVZCAFBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O4S/c1-14-7-15(2)9-18(8-14)35(33,34)23-19-10-16(25)3-4-20(19)30-22(23)24(32)28-12-21(31)27-11-17-5-6-26-13-29-17/h3-10,13,30H,11-12H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide?
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide has a molecular weight of 511.99 g/mol, XLogP of 3.11, 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-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 134815399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).