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

C28H30ClN3O6S — CID 118522006

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2-methylfuran-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3ccoc3C)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C28H30ClN3O6S/c1-17-15-20(16-18(2)25(17)29)38-12-6-8-23-22-7-4-5-9-24(22)31-26(23)28(34)32-39(35,36)14-11-30-27(33)21-10-13-37-19(21)3/h4-5,7,9-10,13,15-16,31H,6,8,11-12,14H2,1-3H3,(H,30,33)(H,32,34)
InChIKeyMSJVEEMIBRVRTL-UHFFFAOYSA-N
MW572.08 g/mol
LogP4.84
Rot. Bonds11

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2-methylfuran-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide (PubChem CID 118522006) 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-[(2-methylfuran-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2-methylfuran-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
PubChem CID118522006
Molecular FormulaC28H30ClN3O6S
Molecular Weight572.08 g/mol
Exact Mass571.15
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2-methylfuran-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3ccoc3C)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C28H30ClN3O6S/c1-17-15-20(16-18(2)25(17)29)38-12-6-8-23-22-7-4-5-9-24(22)31-26(23)28(34)32-39(35,36)14-11-30-27(33)21-10-13-37-19(21)3/h4-5,7,9-10,13,15-16,31H,6,8,11-12,14H2,1-3H3,(H,30,33)(H,32,34)
InChIKeyMSJVEEMIBRVRTL-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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Related Compounds

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(3-methylfuran-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
CID 90085780
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
CID 90085790
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(2-phenoxyethylsulfonyl)-1H-indole-2-carboxamide
CID 90080930
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide
CID 90082781
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylcarbamoylamino)ethylsulfonyl]-1H-indole-2-carboxamide
CID 90082783
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(pyridin-4-ylmethylamino)ethylsulfonyl]-1H-indole-2-carboxamide
CID 90083154
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(3-phenylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide
CID 118521920
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-hydroxy-3-(methanesulfonamido)propyl]-1H-indole-2-carboxamide
CID 123256933
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2,3-dihydro-1H-indole-2-carbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide
CID 90083898
4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide
CID 90083842
N-[2-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]benzenesulfonamide
CID 159580376
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-naphthalen-1-ylsulfinyl-1H-indole-2-carboxamide
CID 144593321

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2-methylfuran-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2-methylfuran-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide (CID 118522006) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2-methylfuran-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2-methylfuran-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2-methylfuran-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3ccoc3C)[nH]c3ccccc23)cc(C)c1Cl.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2-methylfuran-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide?
The InChIKey is MSJVEEMIBRVRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O6S/c1-17-15-20(16-18(2)25(17)29)38-12-6-8-23-22-7-4-5-9-24(22)31-26(23)28(34)32-39(35,36)14-11-30-27(33)21-10-13-37-19(21)3/h4-5,7,9-10,13,15-16,31H,6,8,11-12,14H2,1-3H3,(H,30,33)(H,32,34).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2-methylfuran-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2-methylfuran-3-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-[(2-methylfuran-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 118522006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).