6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2-methylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide

C26H31Cl2N3O5S — CID 90082750

IUPAC6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2-methylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)C(C)C)[nH]c3cc(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C26H31Cl2N3O5S/c1-15(2)25(32)29-9-11-37(34,35)31-26(33)24-21(20-8-7-18(27)14-22(20)30-24)6-5-10-36-19-12-16(3)23(28)17(4)13-19/h7-8,12-15,30H,5-6,9-11H2,1-4H3,(H,29,32)(H,31,33)
InChIKeyYTGNUHNSSYYFLS-UHFFFAOYSA-N
MW568.52 g/mol
LogP4.93
Rot. Bonds11

About 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2-methylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2-methylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide (PubChem CID 90082750) has the molecular formula C26H31Cl2N3O5S and a molecular weight of 568.52 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2-methylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2-methylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide
PubChem CID90082750
Molecular FormulaC26H31Cl2N3O5S
Molecular Weight568.52 g/mol
Exact Mass567.14
IUPAC Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2-methylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)C(C)C)[nH]c3cc(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C26H31Cl2N3O5S/c1-15(2)25(32)29-9-11-37(34,35)31-26(33)24-21(20-8-7-18(27)14-22(20)30-24)6-5-10-36-19-12-16(3)23(28)17(4)13-19/h7-8,12-15,30H,5-6,9-11H2,1-4H3,(H,29,32)(H,31,33)
InChIKeyYTGNUHNSSYYFLS-UHFFFAOYSA-N
XLogP4.93
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.52
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-(2-methylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2-methylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide (CID 90082750) is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2-methylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2-methylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2-methylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)C(C)C)[nH]c3cc(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2-methylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
The InChIKey is YTGNUHNSSYYFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N3O5S/c1-15(2)25(32)29-9-11-37(34,35)31-26(33)24-21(20-8-7-18(27)14-22(20)30-24)6-5-10-36-19-12-16(3)23(28)17(4)13-19/h7-8,12-15,30H,5-6,9-11H2,1-4H3,(H,29,32)(H,31,33).
What are the key properties of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2-methylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2-methylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide has a molecular weight of 568.52 g/mol, XLogP of 4.93, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2-methylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90082750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).