2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid

C30H33Cl2N5O5S — CID 68589119

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCN(C)CCNC(=O)c1ccnc(-n2ccc3cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)c1
InChIInChI=1S/C30H33Cl2N5O5S/c1-30(2,3)27(29(39)40)37(43(41,42)24-17-21(31)16-22(32)18-24)23-6-7-25-19(14-23)9-12-36(25)26-15-20(8-10-33-26)28(38)34-11-13-35(4)5/h6-10,12,14-18,27H,11,13H2,1-5H3,(H,34,38)(H,39,40)
InChIKeyLPMKVQXHLOJEJB-UHFFFAOYSA-N
MW646.60 g/mol
LogP5.32
Rot. Bonds10

About 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid

2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid (PubChem CID 68589119) has the molecular formula C30H33Cl2N5O5S and a molecular weight of 646.60 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
PubChem CID68589119
Molecular FormulaC30H33Cl2N5O5S
Molecular Weight646.60 g/mol
Exact Mass645.16
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCN(C)CCNC(=O)c1ccnc(-n2ccc3cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)c1
InChIInChI=1S/C30H33Cl2N5O5S/c1-30(2,3)27(29(39)40)37(43(41,42)24-17-21(31)16-22(32)18-24)23-6-7-25-19(14-23)9-12-36(25)26-15-20(8-10-33-26)28(38)34-11-13-35(4)5/h6-10,12,14-18,27H,11,13H2,1-5H3,(H,34,38)(H,39,40)
InChIKeyLPMKVQXHLOJEJB-UHFFFAOYSA-N
XLogP5.32
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.60
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid (CID 68589119) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid is CN(C)CCNC(=O)c1ccnc(-n2ccc3cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is LPMKVQXHLOJEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N5O5S/c1-30(2,3)27(29(39)40)37(43(41,42)24-17-21(31)16-22(32)18-24)23-6-7-25-19(14-23)9-12-36(25)26-15-20(8-10-33-26)28(38)34-11-13-35(4)5/h6-10,12,14-18,27H,11,13H2,1-5H3,(H,34,38)(H,39,40).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 646.60 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68589119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).