6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[(3-methylbutanoylamino)methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide

C38H43Cl2N5O5S — CID 127031331

IUPAC6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[(3-methylbutanoylamino)methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3cccc(CNC(=O)CC(C)C)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C38H43Cl2N5O5S/c1-21(2)16-32(46)41-20-26-10-8-11-28(19-26)51(48,49)44-38(47)37-29(12-9-15-50-27-17-22(3)35(40)23(4)18-27)30-13-14-31(39)34(36(30)42-37)33-24(5)43-45(7)25(33)6/h8,10-11,13-14,17-19,21,42H,9,12,15-16,20H2,1-7H3,(H,41,46)(H,44,47)
InChIKeyDDQBTVMWOYEMLA-UHFFFAOYSA-N
MW752.77 g/mol
LogP7.90
Rot. Bonds13

About 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[(3-methylbutanoylamino)methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[(3-methylbutanoylamino)methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (PubChem CID 127031331) has the molecular formula C38H43Cl2N5O5S and a molecular weight of 752.77 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[(3-methylbutanoylamino)methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[(3-methylbutanoylamino)methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
PubChem CID127031331
Molecular FormulaC38H43Cl2N5O5S
Molecular Weight752.77 g/mol
Exact Mass751.24
IUPAC Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[(3-methylbutanoylamino)methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3cccc(CNC(=O)CC(C)C)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C38H43Cl2N5O5S/c1-21(2)16-32(46)41-20-26-10-8-11-28(19-26)51(48,49)44-38(47)37-29(12-9-15-50-27-17-22(3)35(40)23(4)18-27)30-13-14-31(39)34(36(30)42-37)33-24(5)43-45(7)25(33)6/h8,10-11,13-14,17-19,21,42H,9,12,15-16,20H2,1-7H3,(H,41,46)(H,44,47)
InChIKeyDDQBTVMWOYEMLA-UHFFFAOYSA-N
XLogP7.90
TPSA135.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.77
LogP ≤ 57.90
H-Bond Donors ≤ 53
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 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[(3-methylbutanoylamino)methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[(3-methylbutanoylamino)methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (CID 127031331) is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[(3-methylbutanoylamino)methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[(3-methylbutanoylamino)methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[(3-methylbutanoylamino)methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3cccc(CNC(=O)CC(C)C)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[(3-methylbutanoylamino)methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The InChIKey is DDQBTVMWOYEMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43Cl2N5O5S/c1-21(2)16-32(46)41-20-26-10-8-11-28(19-26)51(48,49)44-38(47)37-29(12-9-15-50-27-17-22(3)35(40)23(4)18-27)30-13-14-31(39)34(36(30)42-37)33-24(5)43-45(7)25(33)6/h8,10-11,13-14,17-19,21,42H,9,12,15-16,20H2,1-7H3,(H,41,46)(H,44,47).
What are the key properties of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[(3-methylbutanoylamino)methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[(3-methylbutanoylamino)methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide has a molecular weight of 752.77 g/mol, XLogP of 7.90, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[(3-methylbutanoylamino)methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 127031331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).