5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]furan-2-carboxylic acid

C30H28Cl2N4O7S — CID 118704913

IUPAC5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]furan-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccc(C(=O)O)o3)[nH]c3c(-c4c(C)n[nH]c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C30H28Cl2N4O7S/c1-14-12-18(13-15(2)26(14)32)42-11-5-6-19-20-7-8-21(31)25(24-16(3)34-35-17(24)4)27(20)33-28(19)29(37)36-44(40,41)23-10-9-22(43-23)30(38)39/h7-10,12-13,33H,5-6,11H2,1-4H3,(H,34,35)(H,36,37)(H,38,39)
InChIKeyKTNNYAXNCQVPIU-UHFFFAOYSA-N
MW659.55 g/mol
LogP6.52
Rot. Bonds10

About 5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]furan-2-carboxylic acid

5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]furan-2-carboxylic acid (PubChem CID 118704913) has the molecular formula C30H28Cl2N4O7S and a molecular weight of 659.55 g/mol. Its IUPAC name is 5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]furan-2-carboxylic acid
PubChem CID118704913
Molecular FormulaC30H28Cl2N4O7S
Molecular Weight659.55 g/mol
Exact Mass658.11
IUPAC Name5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]furan-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccc(C(=O)O)o3)[nH]c3c(-c4c(C)n[nH]c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C30H28Cl2N4O7S/c1-14-12-18(13-15(2)26(14)32)42-11-5-6-19-20-7-8-21(31)25(24-16(3)34-35-17(24)4)27(20)33-28(19)29(37)36-44(40,41)23-10-9-22(43-23)30(38)39/h7-10,12-13,33H,5-6,11H2,1-4H3,(H,34,35)(H,36,37)(H,38,39)
InChIKeyKTNNYAXNCQVPIU-UHFFFAOYSA-N
XLogP6.52
TPSA167.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.55
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]furan-2-carboxylic acid (CID 118704913) is 5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]furan-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccc(C(=O)O)o3)[nH]c3c(-c4c(C)n[nH]c4C)c(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of 5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]furan-2-carboxylic acid?
The InChIKey is KTNNYAXNCQVPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N4O7S/c1-14-12-18(13-15(2)26(14)32)42-11-5-6-19-20-7-8-21(31)25(24-16(3)34-35-17(24)4)27(20)33-28(19)29(37)36-44(40,41)23-10-9-22(43-23)30(38)39/h7-10,12-13,33H,5-6,11H2,1-4H3,(H,34,35)(H,36,37)(H,38,39).
What are the key properties of 5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]furan-2-carboxylic acid?
5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]furan-2-carboxylic acid has a molecular weight of 659.55 g/mol, XLogP of 6.52, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]furan-2-carboxylic acid is sourced from PubChem (CID 118704913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).