N-[2-[2-[4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]cyclohexanecarboxamide

C30H36Cl2N2O5S — CID 148785463

IUPACN-[2-[2-[4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]cyclohexanecarboxamide
SMILESCc1cc(OCCCc2c(C(=O)CS(=O)(=O)CCNC(=O)C3CCCCC3)[nH]c3cccc(Cl)c23)cc(C)c1Cl
InChIInChI=1S/C30H36Cl2N2O5S/c1-19-16-22(17-20(2)28(19)32)39-14-7-10-23-27-24(31)11-6-12-25(27)34-29(23)26(35)18-40(37,38)15-13-33-30(36)21-8-4-3-5-9-21/h6,11-12,16-17,21,34H,3-5,7-10,13-15,18H2,1-2H3,(H,33,36)
InChIKeyOLDBCIHRTAQNNO-UHFFFAOYSA-N
MW607.60 g/mol
LogP6.40
Rot. Bonds12

About N-[2-[2-[4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]cyclohexanecarboxamide

N-[2-[2-[4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]cyclohexanecarboxamide (PubChem CID 148785463) has the molecular formula C30H36Cl2N2O5S and a molecular weight of 607.60 g/mol. Its IUPAC name is N-[2-[2-[4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[2-[4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]cyclohexanecarboxamide
PubChem CID148785463
Molecular FormulaC30H36Cl2N2O5S
Molecular Weight607.60 g/mol
Exact Mass606.17
IUPAC NameN-[2-[2-[4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]cyclohexanecarboxamide
SMILESCc1cc(OCCCc2c(C(=O)CS(=O)(=O)CCNC(=O)C3CCCCC3)[nH]c3cccc(Cl)c23)cc(C)c1Cl
InChIInChI=1S/C30H36Cl2N2O5S/c1-19-16-22(17-20(2)28(19)32)39-14-7-10-23-27-24(31)11-6-12-25(27)34-29(23)26(35)18-40(37,38)15-13-33-30(36)21-8-4-3-5-9-21/h6,11-12,16-17,21,34H,3-5,7-10,13-15,18H2,1-2H3,(H,33,36)
InChIKeyOLDBCIHRTAQNNO-UHFFFAOYSA-N
XLogP6.40
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.60
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-[2-(cyclohexylcarbamoylamino)ethylsulfonyl]-1H-indole-2-carboxamide
CID 90082783
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1H-indole-2-carboxylic acid
CID 90083112
4-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide
CID 90085641
N-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]-1-[(2-methylphenyl)methyl]pyrrole-2-carboxamide
CID 159902230
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
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-[(3-methylfuran-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
CID 90085780
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2-methylfuran-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
CID 118522006
N-[2-(3,5-dimethylphenoxy)ethyl]cyclohexanecarboxamide
CID 2994102

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[2-[4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]cyclohexanecarboxamide (CID 148785463) is N-[2-[2-[4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[2-[4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[2-[4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]cyclohexanecarboxamide is Cc1cc(OCCCc2c(C(=O)CS(=O)(=O)CCNC(=O)C3CCCCC3)[nH]c3cccc(Cl)c23)cc(C)c1Cl.
What is the InChIKey of N-[2-[2-[4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]cyclohexanecarboxamide?
The InChIKey is OLDBCIHRTAQNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2N2O5S/c1-19-16-22(17-20(2)28(19)32)39-14-7-10-23-27-24(31)11-6-12-25(27)34-29(23)26(35)18-40(37,38)15-13-33-30(36)21-8-4-3-5-9-21/h6,11-12,16-17,21,34H,3-5,7-10,13-15,18H2,1-2H3,(H,33,36).
What are the key properties of N-[2-[2-[4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]cyclohexanecarboxamide?
N-[2-[2-[4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]cyclohexanecarboxamide has a molecular weight of 607.60 g/mol, XLogP of 6.40, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]cyclohexanecarboxamide is sourced from PubChem (CID 148785463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).