6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[5-(pyridin-4-ylmethylcarbamoyl)furan-2-yl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide

C37H36Cl2N6O6S — CID 127031602

IUPAC6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[5-(pyridin-4-ylmethylcarbamoyl)furan-2-yl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccc(C(=O)NCc4ccncc4)o3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C37H36Cl2N6O6S/c1-20-17-25(18-21(2)33(20)39)50-16-6-7-26-27-8-9-28(38)32(31-22(3)43-45(5)23(31)4)34(27)42-35(26)37(47)44-52(48,49)30-11-10-29(51-30)36(46)41-19-24-12-14-40-15-13-24/h8-15,17-18,42H,6-7,16,19H2,1-5H3,(H,41,46)(H,44,47)
InChIKeyXUOWHTUFGDRCCK-UHFFFAOYSA-N
MW763.70 g/mol
LogP7.16
Rot. Bonds12

About 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[5-(pyridin-4-ylmethylcarbamoyl)furan-2-yl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[5-(pyridin-4-ylmethylcarbamoyl)furan-2-yl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (PubChem CID 127031602) has the molecular formula C37H36Cl2N6O6S and a molecular weight of 763.70 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[5-(pyridin-4-ylmethylcarbamoyl)furan-2-yl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[5-(pyridin-4-ylmethylcarbamoyl)furan-2-yl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
PubChem CID127031602
Molecular FormulaC37H36Cl2N6O6S
Molecular Weight763.70 g/mol
Exact Mass762.18
IUPAC Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[5-(pyridin-4-ylmethylcarbamoyl)furan-2-yl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccc(C(=O)NCc4ccncc4)o3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C37H36Cl2N6O6S/c1-20-17-25(18-21(2)33(20)39)50-16-6-7-26-27-8-9-28(38)32(31-22(3)43-45(5)23(31)4)34(27)42-35(26)37(47)44-52(48,49)30-11-10-29(51-30)36(46)41-19-24-12-14-40-15-13-24/h8-15,17-18,42H,6-7,16,19H2,1-5H3,(H,41,46)(H,44,47)
InChIKeyXUOWHTUFGDRCCK-UHFFFAOYSA-N
XLogP7.16
TPSA161.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.70
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[5-(pyridin-4-ylmethylcarbamoyl)furan-2-yl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[5-(pyridin-4-ylmethylcarbamoyl)furan-2-yl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (CID 127031602) is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[5-(pyridin-4-ylmethylcarbamoyl)furan-2-yl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[5-(pyridin-4-ylmethylcarbamoyl)furan-2-yl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[5-(pyridin-4-ylmethylcarbamoyl)furan-2-yl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccc(C(=O)NCc4ccncc4)o3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[5-(pyridin-4-ylmethylcarbamoyl)furan-2-yl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The InChIKey is XUOWHTUFGDRCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36Cl2N6O6S/c1-20-17-25(18-21(2)33(20)39)50-16-6-7-26-27-8-9-28(38)32(31-22(3)43-45(5)23(31)4)34(27)42-35(26)37(47)44-52(48,49)30-11-10-29(51-30)36(46)41-19-24-12-14-40-15-13-24/h8-15,17-18,42H,6-7,16,19H2,1-5H3,(H,41,46)(H,44,47).
What are the key properties of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[5-(pyridin-4-ylmethylcarbamoyl)furan-2-yl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[5-(pyridin-4-ylmethylcarbamoyl)furan-2-yl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide has a molecular weight of 763.70 g/mol, XLogP of 7.16, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[5-(pyridin-4-ylmethylcarbamoyl)furan-2-yl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 127031602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).