3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(3-methylfuran-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide

C28H30ClN3O6S — CID 90085780

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(3-methylfuran-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCc1ccoc1C(=O)NCCS(=O)(=O)NC(=O)c1[nH]c2ccccc2c1CCCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C28H30ClN3O6S/c1-17-10-13-38-26(17)28(34)30-11-14-39(35,36)32-27(33)25-22(21-7-4-5-9-23(21)31-25)8-6-12-37-20-15-18(2)24(29)19(3)16-20/h4-5,7,9-10,13,15-16,31H,6,8,11-12,14H2,1-3H3,(H,30,34)(H,32,33)
InChIKeyZCLURQLJKKPDQQ-UHFFFAOYSA-N
MW572.08 g/mol
LogP4.84
Rot. Bonds11

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(3-methylfuran-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(3-methylfuran-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide (PubChem CID 90085780) has the molecular formula C28H30ClN3O6S and a molecular weight of 572.08 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(3-methylfuran-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(3-methylfuran-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
PubChem CID90085780
Molecular FormulaC28H30ClN3O6S
Molecular Weight572.08 g/mol
Exact Mass571.15
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(3-methylfuran-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCc1ccoc1C(=O)NCCS(=O)(=O)NC(=O)c1[nH]c2ccccc2c1CCCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C28H30ClN3O6S/c1-17-10-13-38-26(17)28(34)30-11-14-39(35,36)32-27(33)25-22(21-7-4-5-9-23(21)31-25)8-6-12-37-20-15-18(2)24(29)19(3)16-20/h4-5,7,9-10,13,15-16,31H,6,8,11-12,14H2,1-3H3,(H,30,34)(H,32,33)
InChIKeyZCLURQLJKKPDQQ-UHFFFAOYSA-N
XLogP4.84
TPSA130.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.08
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(3-methylfuran-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(3-methylfuran-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide (CID 90085780) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(3-methylfuran-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(3-methylfuran-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(3-methylfuran-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide is Cc1ccoc1C(=O)NCCS(=O)(=O)NC(=O)c1[nH]c2ccccc2c1CCCOc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(3-methylfuran-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide?
The InChIKey is ZCLURQLJKKPDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O6S/c1-17-10-13-38-26(17)28(34)30-11-14-39(35,36)32-27(33)25-22(21-7-4-5-9-23(21)31-25)8-6-12-37-20-15-18(2)24(29)19(3)16-20/h4-5,7,9-10,13,15-16,31H,6,8,11-12,14H2,1-3H3,(H,30,34)(H,32,33).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(3-methylfuran-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(3-methylfuran-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide has a molecular weight of 572.08 g/mol, XLogP of 4.84, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(3-methylfuran-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90085780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).